Publications

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Books published by Prof. G. Schneider

• Nippa, D. F. , Atz, K., Stenzhorn, Y., Müller, A. T., Tossdorf, A., Benz, J., Binch, H., Bürkler, M., Haider, A., Heer, D., Hochstrasser, R., Kramer, C., Reutlinger, M., Schneider, P., Shem, T., Topp, A., Walter, A., Wittwer, M. B., Wolfard, J., Kuhn, B., van der Stelt, M., Martin, R. E., Grether, U. & Schneider, G. (2025) Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization. external page ChemRxiv, 2025-0lxhw, preprint.
  
• Nippa, D. F., Müller, A. T., Atz, K., Konrad, D. B., Grether, U., Martin, R. E. & Schneider, G. (2025) Simple user-friendly reaction format. external page Mol. Inf. 44, e202400361.
• Jie, C. V. M. L., Delparente, A., Reichert, L., Albrecht, M., Atz, K., Schneider, G., Schibli, R & Mu, L. (2025) Discovery of 1,3,4-oxadiazin-5-one derivative CJ1-34 as a partial ATP synthase inhibitor for CNS applications. external page Chem. Eur. J. 2025,e202404517.

• Atz, K., Cotos Muñoz, L., Isert, C., Håkansson, M., Focht, D., Hilleke, M., Nippa, D. F., Iff, M., Ledergerber, J., Schiebroek, C. C. G., Romeo, V., Hiss, J. A., Merk, D., Schneider, P., Kuhn, B., Grether, U. & Schneider, G. (2024) Prospective deep interactome learning for de novo drug design. external page Nat. Commun. 15, 3408, external page Nat. Commun. 16, 783.
• Nippa, D. F., Atz, K., Hohler, R., Müller, A. T., Marx, A., Bartelmus, C., Wuitschik, G., Marzuoli, I., Jost, V., Wolfard, J., Binder, M., Stepan, A. F., Konrad, D. B., Grether, U., Martin, R. E. & Schneider, G. (2024) Enabling late-​stage drug diversification by high-​throughput experimentation with geometric deep learning. external page Nat. Chem. 16, 239–248.
  
• Allenspach, S., Hiss, J. A. & Schneider, G. (2024) Neural multi-task learning in drug design. external page Nat. Mach. Intell. 6, 124-137.
• Tropsha, A., Isayev, O., Varnek, A., Schneider, G. & Cherkasov, A. (2024) Integrating QSAR modelling and deep learning in drug discovery: The emergence of deep QSAR. external page Nat. Rev. Drug Discov. 23, 141-155.
• Isert, C., Atz. K., Riniker, S. & Schneider, G. (2024) Exploring protein-​ligand binding affinity prediction with electron density-​based geometric deep learning. external page RSC Advances 14, 4492-4502.
• Iff, M., Atz, K., Isert, C., Pachon Angona, I., Cotos, L., Hilleke, M., Hiss, J. A. & Schneider, G. (2024) Combining de novo molecular design with semiempirical protein–ligand binding free energy calculation. external page RSC Advances 14, 37035-37044.
• Lohmann, F., Allenspach, S., Atz, K., Schiebroek, C. C. G., Hiss, J. A. & Schneider, G. (2024) Protein binding site representation in latent space. external page Mol. Inf. 2024, 202400205.
• Faquetti, M. L., Slappendel, L., Bigonne, H., Aichinger, G., Grisoni, F., Schneider, P., Schneider, G., Burden, A. & Sturla, S. (2024) Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease. external page Alzheimer's Dement. 10, e12445.
• Atz, K., Nippa, D., Mueller, A., Jost, V., Anelli, A., Reutlinger, M., Kramer, C., Martin, R., Grether, U., Schneider, G. & Wuitschik, G. Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry. external page RSC Med. Chem. 15, 2310-2321.
• Kötter, A., Allenspach, S., Grebner, C., Matter, H., Hiss, J. A., Schneider, G. & Hessler, G. (2024) Task-similarity is a crucial factor for few-shot meta-learning of structure-activity relationships. external page ChemBioChem 25, e202400095.
• Aebia, J., Atz, K., Ametamey, S. M., Benz, J., Blaising, J., Butini, S., Campiani, G., Carreira, E. M., Collin, L., de Lago, E., Gazzi, T., Gertsch, J., Gobbi, L., Guba, W., Fernández-Ruiz, J., Fingerle, J., Haider, A., He, Y., Heitman, L. H., Honer, M., Hunziker, D., Kuhn, B., Maccarrone, M., Märki, H. P., Martin, R. E., Mohr, P., Mu, L., Nazaré, M., Nippa, D. F., Oddi, S., O'Hara, F., Pacher, P., Romero, J., Röver, S., Rufer, A., Schibli, R., Schneider, G., Stepan, A. F., Sykes, D. A., Ullmer, C., van der Stelt, M., Veprintsev, D. B., Wittwer, M. B. & Grether, U. (2024) Enhancing drug discovery and development through the integration of medicinal chemistry, chemical biology, and academia-industry partnerships: Insights from Roche’s endocannabinoid system projects. external page Chimia 78, 499-512.

• Moret, M., Pachon Angona, I., Cotos Muñoz, L., Yan, S., Atz, K., Brunner, C., Baumgartner, M., Grisoni, F. & Schneider, G. (2023) Leveraging molecular structure and bioactivity with chemical language models for drug design. external page Nat. Commun. 14, 114.
• Ilnicka, A. & Schneider, G. (2023) Designing molecules with autoencoder networks. external page Nat. Comput. Sci. 3, 922-933.
• Nippa, D. F., Atz, K., Müller, A. T., Wolfard, J., Isert, C., Binder, M., Scheidegger, O., Konrad, D. B., Grether, U., Martin, R. E. & Schneider, G. (2023) Identifying opportunities for late-stage C-H alkylation with in silico reaction screening and high-throughput experimentation. external page Commun. Chem. 6, 256.
• Isert, C., Atz. K. & Schneider, G. (2023) Structure-based drug design with geometric deep learning. external page Curr. Opin. Struct. Biol. 79, 102548. 
• Nippa, D. F. Müller, A. T., Atz, K., Konrad, D. B., Grether, U., Martin, R. E. & Schneider, G. (2023) Simple user-friendly reaction format. Preprint: external page ChemRxiv-2023-nfq-7h.
• Ilnicka, A. & Schneider, G. (2023) Compression of molecular fingerprints with autoencoder networks. external page Mol. Inf. 42, 202300059.
• Isert, C., Kromann, J. C., Stiefl, N., Schneider, G. & Lewis, R. (2023) Machine learning for fast, quantum mechanics-based approximation of drug lipophilicity. external page ACS Omega 8, 2046-2056.
  
• Mancuso, R. V., Schneider, G., Hürzeler, M., Gut, M., Zurflüh, J., Breitenstein, W., Bouitbir, J., Reisen, F., Atz, K., Ehrhardt, C., Duthaler, U., Gygax, D., Schmidt, A. G., Krähenbühl, S. & Weitz-Schmidt, G. (2023) Allosteric targeting resolves limitations of earlier LFA-1 directed modalities. external page Biochem. Pharmacol. 115504.
• Neeser, R., Isert C., Stuyver, T., Schneider, G. & Coley, C. W. (2023) QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets. external page Chem. Data Collect. 46, 101040.
• Santhana Kumar, K., Brunner, C., Schuster, M., Kopp, L. L., Gries, A., Yan, S., Jurt, S., Moehle, K., Bruns, D., Grotzer, M., Zerbe, O., Schneider, G. & Baumgartner, M. Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth. external page Cell Oncol. 46, 331-356.

• Isert, C., Atz, K., Jiménez-Luna, J. & Schneider, G. (2022) QMugs: Quantum mechanical properties of drug-like molecules. external page Sci. Data 9, 273.
  
• Moret, M., Grisoni, F. Katzberger, P. & Schneider, G. (2022) Perplexity-based molecule ranking and bias estimation of chemical language models. external page J. Chem. Inf. Comput. Sci. 62, 1199-1206.
• Atz, K., Isert, C., Böcker, N. M. A., Jiménez-Luna, J. & Schneider, G. (2022) Δ-Quantum machine learning for medicinal chemistry. external page Phys. Chem. Chem. Phys. 24, 10775-10783.
• Schneider, P., Altmann, K.-H. & Schneider, G. (2022) Generating bioactive natural product-inspired molecules with machine intelligence. external page Chimia 76, 396-401.
• Möller, L., Guerci, L., Isert, C., Atz, K. & Schneider, G. (2022) Translating from proteins to ribonucleic acids for ligand-binding site detection. external page Mol. Inf. 41, 202200059.
• Atz, K., Guba, W., Grether, U. & Schneider, G. (2022) Machine learning and computational chemistry for the endocannabinoid system. external page Methods Mol. Biol. 2576, 477-493. 
• Grisoni, F. & Schneider, G. (2022) De novo molecular design with chemical language models. external page Methods Mol. Biol. 2390, 207-232.
• Faquetti, M. L., Grisoni, F., Schneider, P., Schneider, G. & Burden, A. (2022) Off-target profiling of tofacitinib and baricitinib by machine learning: A focus on thrombosis and viral infection. external page Sci. Rep. 12, 7843.
• Kumar, K. S., Brunner, C., Schuster, M., Kopp, L. L., Gries, A., Yan, S., Jurt, S., Moehle, K., Bruns, D., Grotzer, M., Zerbe, O., Schneider, G. & Baumgartner, M. (2022) Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth. external page Cell. Oncol., in press.

• Atz, K., Grisoni, F. and Schneider, G. (2022) Geometric deep learning on molecular representations. external page Nat. Mach. Intell. 3, 1023–1032.
• Grisoni, F., Huisman, B., Button, A., Moret, M., Atz, K., Merk, D. and Schneider, G. (2021) Combining generative artificial intelligence and on-chip synthesis for de novo drug design. external page Sci. Adv. 7, eabg3338.
• Friedrich, L., Cingolani, G., Ko, Y.-H., Iaselli, M., Miciaccia, M., Perrone, M. G., Neukirch, K., Bobinger, V., Merk, D., Hofstetter, R. K., Werz, O., Koeberle, A., Scilimati, A. and Schneider, G. (2021) Learning from nature: From a marine natural product to synthetic cyclooxygenase-1 inhibitors by automated de novo design. external page Adv. Sci. 8, 2100832.
• Jiménez-Luna, J., Grisoni, F. Weskamp, N. and Schneider, G. (2021) Artificial intelligence in drug discovery: Recent advances and future perspectives. external page Expert Opin. Drug Discov. 16, 949-959.
• Jiménez-Luna, J., Skalic, M., Weskamp, N. and Schneider, G. (2021) Coloring molecules with explainable artificial intelligence for preclinical relevance assessment. external page J. Chem. Inf. Model. 61, 1083–1094.
  
• Grisoni, F. and Schneider, G. (2021) De novo molecular design with chemical language models. external page Methods Mol. Biol. 2390, 207-232.
• Grisoni, F. and Schneider, G. (2021) Molecular scaffold hopping via holistic molecular representation. external page Methods Mol. Biol. 2266, 11-35.
• Moret, M., Helmstädter, M., Grisoni, F., Schneider, G. & Merk, D. (2021) Beam search sampling for molecular design and intrinsic prioritization with machine intelligence. external page Angew. Chem. Int. Ed. 60, 19477–19482.
• Aeschimann, W., Kammer, S., Staats, S., Schneider, P., Schneider, G., Rimbach, G., Cascella, M. and Stocker, A.  (2021) Engineering of a functional γ-tocopherol transfer protein. external page Redox Biology 38, 101773.
• Fino, R., Lenhart, D., Kalel, V.C., Softley, C.A., Napolitano, V., Byrne, R., Schliebs, W., Dawidowski, M., Erdmann, R., Sattler, M., Schneider, G., Plettenburg, O. and Popowicz GM. (2021) Computer-aided design and synthesis of a new class of PEX14 inhibitors: Substituted 2,3,4,5-tetrahydrobenzo[F][1,4]oxazepines as potential new trypanocidal agents. external page J. Chem. Inf. Model. 61, 5256-5268.
  
• Kaeslin, J., Brunner, C., Ghiasikhou, S., Schneider G,. and Zenobi, R. (2021) Bioaffinity screening with a rapid and sample-efficient autosampler for native electrospray ionization mass spectrometry. external page Anal. Chem. 93, 13342–13350.
  
• Muratov, E. N., Amaro, R., Andrade, C. H., Brown, N., Ekins, S., Fourches, D., Isayev, O., Kozakov, D., Medina-Franco, J., Merz, K. M., Oprea, T. I., Poroikov, V., Schneider, G., Todd, M. H., Varnek, A., Winkler, D. A., Zakharov, A., Cherkasov, A. and Tropsha, A. (2021) A critical overview of computational approaches employed for COVID-19 drug discovery. external page Chem. Soc. Rev. 50, 9121–9151.
• Wu, N., Olechwier, A. M., Brunner, C. Edward, P. C.,Tsai, C.-J., Tate, C. G., Schertler, G. F. X., Schneider, G., Deupi, X., Zenobi, R. and Ma, P. (2021) High-mass MALDI-MS unravels ligand-mediated G-protein coupling selectivity to GPCRs. external page Proc. Natl. Acad. Sci. USA 118, e2024146118.
• Schneider, G. (2021) An insight into artificial intelligence in drug discovery: An interview with Professor Gisbert Schneider. external page Expert Opin. Drug Discov. 16, 933-935.

• Schneider, P., Walters, W. P.,  Plowright, A. T., Sieroka, N., Listgarten, J., Goodnow Jr., R. A., Fisher, J., Jansen, J. M., Duca, J. S., Rush, T. S., Zentgraf, M., Hill, J. E., Krutoholow, E., Kohler, M., Blaney, J., Funatsu, K., Luebkemann, C. and Schneider, G. (2020) Rethinking drug design in the artificial intelligence era. external page Nature Rev. Drug Discov. 19, 353–364.
• Moret, M., Friedrich, L., Grisoni, F., Merk, D. and Schneider, G. (2020) Generative molecular design in low data regimes. external page Nature Mach. Intell. 2, 171-180.
• Jiménez-Luna, J., Grisoni, F. and Schneider, G. (2020) Drug discovery with explainable artificial intelligence. external page Nature Mach. Intell. 2, 573-584.
  
• Rich, A. S., Rudin, C., Jacoby , D. M. P., Freeman, R., Wearn, O. R., Shevlin, H., Dihal, K., ÓhÉigeartaigh, S. S., Butcher, J., Lippi,  M., Palka, P., Torroni, P., Wongvibulsin, S., Begoli, E., Schneider, G., Cave, S., Sloane, M., Moss, E., Rahwan, I., Goldberg, K., Howard, D., Floridi, l. and Stilgoe, J. (2020) AI reflections in 2019. external page Nature Mach. Intell. 2, 2-9.
  
• Grisoni, F., Moret, M., Lingwood, R. and Schneider, G. (2020) Bidirectional molecule generation with recurrent neural networks. external page J. Chem. Inf. Model. 60, 1175-1183.
• Friedrich, L., Byrne, R., Treder, A., Singh, I., Bauer, C., Gudermann, T., Mederos y Schnitzler, M., Storch, U. and Schneider, G. (2020) Shape similarity by fractal dimensionality: An application in de novo design of (-)-Englerin A mimetics. external page ChemMedChem 15, 566-570.
  
• Bruns, D., Gawehn, E., Kumar, K. S., Schneider, P., Baumgartner, M. and Schneider, G. (2020) Identification of synthetic activators of cancer cell migration by hybrid deep learning. external page ChemBioChem 21, 500-507.
• Schneider, P., Welin, M., Svensson, B., Walse, B. and Schneider, G. (2020) Virtual screening and design with machine intelligence applied to Pim-1 kinase inhibitors. external page Mol. Inf. 39, 2000109.
• Müller, A., Posselt, G., Gabernet, G., Neuhaus, C., Bachler, S., Blatter, M., Pfeiffer, B., Hiss, J. A., Dittrich, P., Altmann, K.-H., Wessler, S. and Schneider, G. (2020) Morphing of amphipathic helices to explore the activity and selectivity of membranolytic antimicrobial peptides. external page Biochemistry 59, 3772–3781.
  
• Li, X., Brunner, C., Wu, Y., Leka, O., Schneider, G. and Kammerer, R. A. (2020) Structural insights into the interaction of botulinum neurotoxin A with its neuronal receptor SY2C. external page Toxicon 175, 36-43.
• Hajduk, J., Brunner, C., Malik, S., Bangerter, J., Schneider, G., Thomann, M., Reusch, D. and Zenobi, R. (2020) Interaction analysis of glycoengineered antibodies with CD16a: A native mass spectrometry approach. external page mAbs 12, e1736975.
• Fino, R., Byrne, R., Softley, C. A., Sattler, M., Schneider, G. and Popowicz, G. M. (2020) Introducing the CSP Analyzer: A novel machine mearning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening. external page Comput. Struct. Biotechnol. J. 18, 603-611.
• Bernegger, S., Brunner, C., Vizovišek, M., Fonovic, M., Cuciniello, G., Giordano, F., Stanojlovic, V., Jarzab, M., Simister, P., Feller, S. M., Obermeyer, G., Posselt, G., Turk, B., Cabrele, C., Schneider, G. and Wessler, S. (2020) A novel FRET peptide assay reveals efficient Helicobacter pylori HtrA inhibition through zinc and copper binding. external page Sci. Rep. 10, 10563.
  
• Gunesch, A. P., Zapatero-Belinchon, F. J., Pinkert, L., Steinmann, E., Manns, M. P., Schneider, G., Pietschmann, T., Brönstrup, M. and von Hahn, T. (2020) Filovirus antiviral activity of cationic amphiphilic drugs is associated with lipophilicity and ability to induce phospholipidosis. external page Antimicrob. Agents Chemother. 64, e00143-e00120.

• Schneider, G. (2019) Mind and machine in drug design. external page Nature Mach. Intell. 1, 128-130.
  
• Button, A., Merk, D., Hiss, J. A. and Schneider, G. (2019) Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis. external page Nature Mach. Intell. 1, 307-315.
• Schneider, G. and Clark, D. (2019) Automated de novo design - "Are we nearly there yet?" external page Angew. Chem. Int. Ed. 58, 10792-10803.
  
• Neuhaus, C. S., Gabernet, G., Steuer, C., Root, K., Hiss, J. A., Zenobi, R. and Schneider, G. (2019) Simulated molecular evolution for anticancer peptides. external page Angew. Chem. Int. Ed. 58, 1674-1678.
• Fuchs, J. A., Brunner, C., Schineis, P., Hiss, J. A. and Schneider, G. (2019) Identification of chemokine ligands by biochemical fragmentation and simulated peptide evolution. external page Angew. Chem. Int. Ed. 58, 7138-7142.
• Grisoni, F., Merk, D., Friedrich L. and Schneider, G. (2019) Design of natural-product-inspired multi-target ligands by machine learning. external page ChemMedChem 14, 1129-1134.
• Grisoni, F. and Schneider, G. (2019) De novo molecular design with generative long short-term memory. external page Chimia 73, 1006-1011.
  
• Bruns, D., Merk, D., Kumar, K. S., Baumgartner, M. & Schneider, G. (2019) Synthetic activators of cell migration designed by constructive machine learning. external page ChemistryOpen 8, 1303-1308.
  
• Yang, X., Wang, Y., Byrne, R., Schneider, G. and Yang, S. (2019) Concepts of artificial intelligence for computer-assisted drug discovery. external page Chem. Rev. 119, 10520-10594.
  
• Gabernet, G., Gautschi, D., Müller, A. T., Neuhaus, C. S., Armbrecht, L., Dittrich, P. S., Hiss, J. A. and Schneider, G. (2019) In silico design and optimization of selective membranolytic anticancer peptides. external page Sci. Rep. 9, 11282.
• Byrne, R. and Schneider, G. (2019) In silico target prediction for small molecules. external page Methods Mol. Biol. 1888, 273-309.
• Merk, D., Grisoni, F., Schaller, K., Friedrich, L. and Schneider, G. (2019) Discovery of novel molecular frameworks of farnesoid X receptor modulators by ensemble machine learning. external page ChemistryOpen 8, 7-14.
• Grisoni, F., Neuhaus, C. S., Hishinuma, M., Gabernet, G., Hiss, J. A., Kotera, M. and Schneider, G. (2019) De novo design of anticancer peptides by ensemble artificial neural networks. external page J. Mol. Model. 25, 112.
• Bauer, C. A., Schneider, G. and Göller, A. H. (2019) Gaussian process regression models for the prediction of hydrogen bond acceptor strengths. external page Mol. Inf. 38, e1800115.
• Bauer, C. A., Schneider, G. and Göller, A. H. (2019) Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. external page J. Cheminform. 11, 59.
• Grisoni, F. and Schneider, G. (2019) Molecular design with long short-term memory networks. external page J. Comp. Aided Chem. 20, 35-42.

• Schneider, G. (2018) Automating drug discovery. Nature Rev. Drug Discov. 17, 97–113.
• Schneider, G. (2018) Generative models for artificially-intelligent molecular design. external page Mol. Inf. 37, 1880131.
  
• Merk, D., Friedrich, L., Grisoni, F. and Schneider, G. (2018) De novo design of bioactive small molecules by artificial intelligence. external page Mol. Inf. 37, 1700153.
• Gupta, A., Müller, A. T., Huisman, B. J. H., Fuchs, J. A., Schneider, P. and Schneider, G. (2018) Generative recurrent networks for de novo drug design. external page Mol. Inf. 37, 1700111.
• Müller, A. T., Hiss, J. A. and Schneider, G. (2018) Recurrent neural network model for constructive peptide design. external page J. Chem. Inf. Model. 58, 472–479.
• Gawehn, E., Hiss, J. A., Brown, J. B. and Schneider, G. (2018) Advancing drug discovery via GPU-based deep learning. external page Expert Opin. Drug Discov. 13, 579–582.
• Merk, D., Grisoni, F., Friedrich, L. and Schneider, G. (2018) Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators. external page Communications Chemistry 1, 68.
  
• Grisoni, F., Merk, D., Consonni, V., Hiss, J. A., Tagliabue, S. G., Todeschini, R. and Schneider, G. (2018) Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity. external page Communications Chemistry, 1, 44.
  
• Merk, D., Grisoni, F., Friedrich, L., Gelzynte, E. and Schneider, G. (2018) Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design. external page Med. Chem. Commun. 9, 1289–1292.
• Merk, D., Grisoni, F., Friedrich, L., Gelzynte, E. and Schneider, G. (2018) Computer-assisted discovery of retinoid X receptor modulating natural products and isofunctional mimetics. external page J. Med. Chem. 61, 5442–5447.
• Grisoni, F., Merk, D., Byrne, R. and Schneider, G. (2018) Scaffold-hopping from synthetic drugs by holistic molecular representation. external page Sci. Rep. 8, 16469.
  
• Grisoni, F., Neuhaus, C. S., Gabernet, G., Müller, A. T., Hiss, J. A. and Schneider, G. (2018) Designing anticancer peptides by constructive machine learning. external page ChemMedChem 13, 1300–1302.
• Fuchs, J. A., Grisoni, F., Kossenjans, M., Hiss, J. A. and Schneider, G. (2018) Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning. external page Med. Chem. Commun. 9, 1538-1546.
• Schneider, P. and Schneider, G. (2018) Polypharmacological drug-target inference for chemogenomics. external page Mol. Inf. 37, 1800050.
  
• Finkelmann, A. R., Goldmann, D., Schneider, G. and Göller, A. H. (2018) MetScore: Site of metabolism prediction beyond cytochrome P450 enzymes. external page ChemMedChem 13, 2281-2289.
• Brand, S., Roy, S., Schröder, P., Rathmer, B., Roos, J., Kapoor, S., Patil, S., Pommerenke, C., Maier, T., Janning, P., Eberth, S., Steinhilber, S., Schade, D., Schneider, G., Kumar, K., Ziegler, S. and Waldmann. H. (2018) Combined proteomic and in silico target identification reveal a new role for 5-lipoxygenase in developmental signaling pathways. external page Cell Chem. Biol. 25, 1095-1106.
• Gulbakan, B., Barylyuk, K., Schneider, P., Pillong, M., Schneider, G. and Zenobi, R. (2018) Native electrospray ionization mass spectrometry reveals multiple facets of aptamer-ligand interactions: from mechanism to binding constants. external page J. Am. Chem. Soc., 140, 7486-7497.
  
• M. Köhler, C. Neff, C. Perez, C. Brunner, E. Pardon, J. Steyaert, G. Schneider, K. P. Locher and R. Zenobi (2018) Binding specificities of nanobody-membrane protein complexes obtained from chemical cross-linking and high-mass MALDI mass spectromerty. external page Anal. Chem. 90, 5306–5313.
• Allenspach, M. D., Fuchs, J. A., Doriot, N., Hiss, J. A., Schneider, G. and Steuer, C. (2018) Quantification of hydrolyzed peptides and proteins by amino acid fluorescence. external page J. Pept. Sci. 24, e3113.
  
• Baumann, K. and Schneider, G. (2018) Cheminformatics and the mean. external page Mol. Inf. 37, 1880132.
  
• Schneider, G. (2018) external page Future perspectives of computational drug design. In: Applied Chemoinformatics: Achievements and Future Opportunities (Engel, T., Gasteiger, J.; eds), Wiley-VCH, Weinheim, New York, pp 403-414.

Edited volume:

Schneider, G. (ed) Special Issue: Generative Models in Drug Discovery. external page Mol. Inf. 37:1 (2018).

• Schneider, P. and Schneider, G. (2017) A computational method for unveiling the target promiscuity of pharmacologically active compounds in silico. external page Angew. Chem. Int. Ed. 56, 11520–11524.
  
• Schneider, P. and Schneider, G. (2017) Privileged structures revisited. external page Angew. Chem. Int. Ed. 56, 7971–7974.
• Stutz, K., Müller, A. T., Hiss, J. A., Schneider, P., Blatter, M., Pfeiffer, B., Posselt, G., Kanfer, G., Kornmann, B., Wrede, P., Altmann, K.-H., Wessler, S. and Schneider, G. (2017) Peptide-membrane interaction between targeting and lysis. external page ACS Chem. Biol. 15, 2245–2249.
• Pillong, M., Hiss, J. A., Schneider, P., Lin, Y.-C., Posselt, G., Pfeiffer, B., Blatter, M., Müller, A. T., Bachler, S., Neuhaus, C., Dittrich, P., Altmann, K.-H., Wessler, S. and Schneider, G. (2017) Rational design of membrane-pore-forming peptides. external page Small 13, 1701316.
• Müller, A. T., Gabernet, G., Hiss, J. A. and Schneider, G. (2017) modlAMP: Python for antimicrobial peptides. external page Bioinformatics 33, 2753–2755.
  
• Finkelmann, A. R., Göller, A. H. and Schneider, G. (2017) Site of metabolism prediction based on ab initio derived atom representations. external page ChemMedChem 12, 606–612.
• Schneider, G. and Schneider, P. (2017) Macromolecular target prediction by self-organizing feature maps. external page Expert Opin. Drug Discov. 12, 271–277.
• Schneider, P. and Schneider, G. (2017) De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation. external page Chem. Commun. 53, 2272–2274.
• Grisoni, F., Reker, D., Schneider, P., Friedrich, L., Consonni, V., Todeschini, R., Koeberle, A., Werz, O. and Schneider, G. (2017) Matrix-based molecular descriptors for prospective virtual compound screening. external page Mol. Inf. 36, 1600091.
• Schneider, P., Müller, A. T., Gabernet, G., Button, A. L., Posselt, G., Wessler, S., Hiss, J. A. and Schneider, G. (2017) Hybrid network model for "deep learning" of chemical data: Application to antimicrobial peptides. external page Mol. Inf. 36, 1600011.
• Button, A. L., Hiss, J. A., Schneider, P. and Schneider, G. (2017) Scoring of de novo designed chemical entities by macromolecular target prediction. external page Mol. Inf. 36, 1600110.
• Kremer, L., Baumann, M., Habenberger, P., Choidas, A., Klebl, B., Ziegler, S., Schneider, G. & Waldmann, H. (2017) Discovery of a novel Hedgehog signaling pathway inhibitor by cell-based compound discovery and target prediction. external page Angew. Chem. Int. Ed. 56, 13021–13025.
  
• Armbrecht, L., Gabernet, G., Kurth, F., Hiss, J. A., Schneider, G. and Dittrich, P. S. (2017) Characterisation of anticancer peptides at the single-cell level. external page Lab Chip 17, 2933–2940.
  
• Reker, D., Schneider, P., Schneider, G. and Brown, J. B. (2017) Active learning for computational chemogenomics. external page Future Med. Chem. 9, 381–402.
• Cui, J., Hollmén, M., Li, L., Chen, Y., Proulx, S., Reker, D., Schneider, G. and Detmar, M. (2017) New use of an old drug: Inhibition of breast cancer stem cells by benztropine mesylate. external page Oncotarget 8, 1007–1022.
• Bertleff-Zieschang, N., Bechold, J., Grimm, C., Reutlinger, M., Schneider, P., Schneider, G. and Seibel, J. (2017) Exploring the structural space of the galectin-1-ligand interaction. external page ChemBioChem 18, 1477–1481.
  
• Wessler, S., Schneider, G. and Backert, S. (2017) Bacterial serine protease HtrA as a promising new target for antimicrobial therapy? external page Cell Commun. Signal. 15, 4.

Edited volume:

Schneider, G., Funatsu, K., Okuno, J. and Winkler, D. (eds) Special Issue: De Novo Drug Design. external page Mol. Inf. 36:1,1681031 (2017).

• Rodrigues, T., Reker, D., Schneider, P. and Schneider, G. (2016) Counting on natural products for drug design. external page Nature Chem. 8, 531–542.
• Friedrich, L., Rodrigues, T., C. S. Neuhaus, Schneider, P. and Schneider, G. (2016) From complex natural products to simple synthetic mimetics by computational de novo design. external page Angew. Chem. Int. Ed. 55, 6789–6792.
• Schneider, G., Reker, D., Chen, T., Schneider, P. and Altmann, K.-H. (2016) De-orphaning the macromolecular targets of the natural anticancer compound doliculide. external page Angew. Chem. Int. Ed. 55, 12408–12411.
• Schneider, P. and Schneider, G. (2016) De novo design at the edge of chaos. external page J. Med. Chem. 59, 4077–4086.
• Schneider, P., Röthlisberger, M., Reker, D. and Schneider, G. (2016) Spotting and designing promiscuous ligands for drug discovery. external page Chem. Commun. 52, 1135–1138.
• Finkelmann, A. R., Göller, A. H. and Schneider, G. (2016) Robust molecular representations for modelling and design derived from atomic partial charges. external page Chem. Commun. 52, 681–684.
• Reker, D., Schneider, P. and Schneider, G. (2016) Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors. external page Chem. Sci. 7, 3919–3927.
• Gawehn, E., Hiss, J. A. and Schneider, G. (2016) Deep learning in drug discovery. external page Mol. Inf., 35, 3–14.
• Gabernet, G., Müller, A. T., Hiss, J. A. and Schneider, G. (2016) Membranolytic anticancer compounds. external page Med. Chem. Commun. 7, 2232–2245.
  
• Müller, A. T., Kaymaz, A. C., Gabernet, G., Posselt, G., Wessler, S., Hiss, J. A. and Schneider, G. (2016) Sparse neural network models of antimicrobial peptide-activity relationships. external page Mol. Inf. 35, 606–614.
  
• Bieler, M., Reutlinger, M., Rodrigues, T., Schneider, P., Kriegl, J. M. and Schneider, G. (2016) Designing multi-target compound libraries with Gaussian process models. external page Mol. Inf. 35, 192–198.
• Schmidt, T. P., Perna, A. M., Fugmann, T., Böhm, M., Hiss, J. A., Haller, S., Götz, C., Tegtmeyer, N., Hoy, B., Rau, T. T., Neri, D., Backert, S., Schneider, G. and Wessler, S. (2016) Identification of E-cadherin signature motifs functioning as cleavage sites for Helicobacter pylori. external page Sci. Rep. 6, 23264.
  
• Tegtmeyer, N., Moodley, Y., Yamaoka, Y., Ramona Pernitzsch, S., Schmidt, V., Rivas Traverso, F., Schmidt, T. P., Rad, R., Guan Yeoh, K., Bow, H., Torres, J., Gerhard, M., Schneider, G., Wessler, S. and Backert, S. (2016) Characterization of worldwide Helicobacter pylori strains reveals genetic conservation and essentiality of serine protease HtrA. external page Mol. Microbiol. 99, 925–944.
• Schmidt, T. P., Götz, C., Huemer, M., Schneider, G. and Wessler, S. (2016) Clacium binding protects E-cadherin from cleavage by Helicobacter pylori HtrA. external page Gut Pathogens 8, 29.
• Lüthi, H. P., Heinen, S., Schneider, G., Glöss, A., Brändle, M. P., King, R. A., Pyzer-Knapp, E., Alharbi, F. H. and Kais, S. (2015) The quantum chemical search for novel materials and the issue of data processing: The InfoMol Project. external page J. Comput. Chem. 15, 65–73.
• Schneider, G. and Schneider, P. (2016) external page Coping with complexity in ligand-based de novo design. In: Frontiers in Molecular Design and Chemical Information Science (Bajorath, J.; ed.), ACS Publications, pp. 143–158.

• Kirchmair, J., Göller, A. H., Lang, D., Kunze, J., Testa, B., Wilson, I. D., Glen, R. D. and Schneider, G. (2015) Predicting drug metabolism: Experiment and/or computation? external page Nature Rev. Drug Discov. 14, 387–404.
  
• Reker, D. and Schneider, G. (2015) Active learning strategies in computer-assisted drug discovery. external page Drug Discovery Today 20, 458–465.
• Rodrigues, T., Reker, D., Welin, M., Caldera, M., Brunner, C., Gabernet, G., Schneider, P., Walse, B. and Schneider, G. (2015) De novo fragment design for drug discovery and chemical biology. external page Angew. Chem. Int. Ed. 54, 15079–15083.
  
• Rodrigues, T., Reker, D., Kunze, J., Schneider, P. and Schneider, G. (2015) Revealing the macromolecular targets of fragment-like natural products. external page Angew. Chem. Int. Ed. 54, 10662–10666.
• Lin, Y.-C., Lim, Y. F., Russo, E., Schneider, P., Bolliger, L., Edenharter, A., Altmann, K.-H., Halin, C., Hiss, J. A. and Schneider, G. (2015) Multidimensional design of anticancer peptides. external page Angew. Chem. Int. Ed. 54, 10370–10374.
• Rodrigues, T., Hauser, N., Reker, D., Reutlinger, M., Wunderlin, T., Hamon, J., Koch, G. and Schneider, G. (2015) Multidimensional de novo design reveals 5-HT2B receptor-selective ligands. external page Angew. Chem. Int. Ed. 54, 1551–1555.
• Perna, A. M., Rodrigues, T., Schmidt, T. P., Böhm, M., Stutz, K., Reker, D., Pfeiffer, B., Altmann, K.-H., Backert, S., Wessler, S. and Schneider, G. (2015) Fragment-based de novo design reveals a small molecule inhibitor of Helicobacter pylori HtrA. external page Angew. Chem. Int. Ed. 54, 10244–10248.
• Rodrigues, T., Lin, Y.-C., Hartenfeller, M., Renner, S., Lim, Y. F. and Schneider, G. (2015) Repurposing de novo designed entities reveals phosphodiesterase 3B and cathepsin L modulators. external page Chem. Commun. 51, 7478–7481.
• Miyao, T., Reker, D., Schneider, P., Funatsu, K. and Schneider, G. (2015) Chemography of natural product space. external page Planta Med. 81, 429–435.
• Hiss, J. A., Stutz, K., Posselt, G., Wessler, S. and Schneider, G. (2015) Attractors in sequence space: Peptide morphing by directed simulated evolution. external page Mol. Inf. 34, 709–714.
• Kumar, K. S., Pillong, M., Kunze, J., Burghardt, I., Weller, M., Grotzer, M., Schneider, G. and Baumgartner, M. (2015) Computer-assisted quantification of motile and invasive capabilities of cancer cells. external page Sci. Rep. 5, 15338.
• Thelemann, J., Illarinov, B., Barylyuk, K., Geist, J., Kirchmair, J., Schneider, P., Anthore, L., Root, K., Trapp, N., Bacher, A., Witschel, M., Zenobi, R., Fischer, M., Schneider, G. and Diederich, F. (2015) Aryl bis-sulfonamide inhibitors for IspF from Arabidopsis thaliana and Plasmodium falciparum. external page ChemMedChem 10, 2090–2098.
  
• Lanig, H., Reisen, F., Whitley, D., Schneider, G., Banting, L. and Clark, T. (2015) In silico adoption of an orphan nuclear receptor NR4A1. external page PLoS ONE 10, e0135246.
• Henkel, A., Tausch, L., Pillong, M., Jauch, J., Karas, M., Schneider, G. and Werz, O. (2015) Boswellic acids target the human immune system-modulating antimicrobial peptide LL-37. external page Pharmacol. Res. 102, 53–60.
  
• Flesch, D., Gabler, M., Lill, A., Carrasco Gomez, R., Steri, R., Schneider, G., Stark, H., Schubert-Zsilavecz, M. and Merk, D. (2015) Fragmentation of GW4064 led to a highly potent farnesoid X receptor agonist with improved drug-like properties. external page Biooorg. Med. Chem. 23, 3490–3498.
  
• Sabiani, S., Geppert, T., Engelbrecht, C., Kowarz, E., Schneider, G. and Marschalek, R. (2015) Unraveling the activation mechanism of Taspase1 which controls the oncogenic AF4-MLL fusion protein. external page EBioMedicine 5, 386–395.
• Schneider, G. and Schneider, P. (2015) Inferring associations between macromolecular drug targets by self-organizing pharmacophore fingerprints. external page CICSJ Bulletin 33, 2–5.
• Rodrigues, T. and Schneider, G. (2015) external page In silico screening: Hit finding from database mining. In: The Practice of Medicinal Chemistry (Wermuth, C.G., Aldous, D., Raboisson, P., Rognan, D.; eds) Academic Press, Burlington MA, pp 141–162.

• Reker, D., Perna, A. M., Rodrigues, T., Schneider, P., Reutlinger, M., Mönch, B., Koeberle, A., Lamers, C., Gabler, M., Steinmetz, H., Müller, R., Schubert-Zsilavecz, M., Werz, O. and Schneider, G. (2014) Revealing the macromolecular targets of complex natural products. external page Nature Chem. 6, 1072–1078.
  
• Reker, D., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Identifying the macromolecular targets of de novo designed chemical entities through self-organizing map consensus. external page Proc. Natl. Acad. Sci. USA 111, 4067–4072.
• Reutlinger, M., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Multi-objective molecular de novo design by adaptive fragment prioritization. external page Angew. Chem. Int. Ed. 53, 4244–4248.
• Reutlinger, M., Rodrigues, T., Schneider, P. and Schneider, G. (2014) Combining on-chip synthesis of a focused combinatorial library with in silico target prediction reveals imidazopyridine GPCR ligands. external page Angew. Chem. Int. Ed. 53, 582–585.
• Rodrigues, T., Schneider, P. and Schneider, G. (2014) Accessing new chemical entities through microfluidic technology. external page Angew. Chem. Int. Ed. 53, 5750–5758.
• Reker, D., Seet, M., Pillong, M., Kock, C. P., Schneider, P., Witschel, M. C., Rottmann, M., Freymond, C., Brun, R., Schweizer, B., Illarionov, B., Bacher, A., Fischer, M., Diederich, F. and Schneider, G. (2014) Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents. external page Angew. Chem. Int. Ed., 53, 7079–7084.
• Perna, A. M., Reisen, F., Schmidt, T., Geppert, T., Pillong, M., Weisel, M., Hoy, B., Simister, P. C., Feller, S., Wessler, S. and Schneider, G. (2014) Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site. external page Chem. Sci. 5, 3583–3583.
• Kunze, J., Todoroff, N., Schneider, P., Rodrigues, T., Geppert, T., Reisen, F., Schreuder, H., Saas, J., Hessler, G., Baringhaus, K.-H. and Schneider, G. (2014) Targeting dynamic pockets of HIV-1 protease by structure-based computational screening for allosteric inhibitors. external page J. Chem. Inf. Model. 54, 987–991.
• Rupp, M., Bauer, M. R., Wilcken, R., Lange, A., Reutlinger, M., Boeckler, F. M. and Schneider, G. (2014) Machine learning estimates of natural product conformational energies. external page PLoS Comput. Biol. 10,e1003400.
  
• Todoroff, N., Kunze, J., Schreuder, H., Hessler, G., Baringhaus, K.-H. and Schneider, G. (2014) Fractal dimensions of macromolecular structures. external page Mol. Inf. 33, 588–596.
• Lin, Y.-C., Hiss, J. A., Schneider, P., Thelesklaf, P., Lim, Y. F., Pillong, M., Koehler, F. M., Dittrich, P., Halin, C., Wessler, S. and Schneider, G. (2014) Piloting the membrane-lytic activities of peptides by a self-organizing map. external page ChemBioChem 15, 2225–2231.
  
• Rupp, M., Bauer, M. R., Wilcken, R., Lange, A., Reutlinger, M., Boeckler, F. M. and Schneider, G. (2014) Machine learning estimates of natural product conformational energies. external page PLoS Comput. Biol. 10, e1003400.
• Hiss, J. A., Reutlinger, M., Koch, C. P., Perna, A. M., Schneider, P., Rodrigues, T., Haller, S., Folkers, G., Weber, L., Baleeiro, R. B., Walden, P., Wrede, P. and Schneider, G. (2014) Combinatorial chemistry by ant colony optimization. external page Future Med. Chem. 6, 267–280.
• Rodrigues, T. and Schneider, G. (2014) Flashback forward: Reaction-driven de novo design of bioactive compounds. external page Synlett 25, 170–178.
• Persch, E., Bryson, S., Todoroff, N. K., Eberle, C., Thelemann, J., Dirdjaja, N., Kaiser, M., Weber, M., Derbani, H., Brun, R., Schneider, G., Pai, E. F., Krauth-Siegel, R. L. and Diederich, F. (2014) Binding to large enzyme pockets: Small-molecule inhibitors of trypanothione reductase. external page ChemMedChem 9, 1880–1891.
• Merk, D., Gabler, M., Carrasco-Gomez, R., Flesch, D., Hanke, T., Kaiser, A., Lamers, C., Werz, O., Schneider, G. and Schubert-Zsilavecz, M. (2014) Anthranilic acid derivatives as partial farnesoid X receptor agonists. external page Bioorg. Med. Chem. 22, 2447–2460.
• Hanke, T., Lamers, C., Carrasco Gomez, R., Schneider, G., Werz, O. and Schubert-Zslilavecz, M. (2014) Identification of pirinixic acid derivatives veraing a 2-aminothiazole moiety combines dual PPARα/γ activation and dual 5-LO/mPGES-1 inhibition. external page Bioorg. Med. Chem. Lett. 24, 3757–3763.
• Merk, D., Lamers, C., Ahmad, K., Carrasco-Gomez, R., Schneider, G., Steinhilber, D. and Schubert-Zsilavecz, M. (2014) Extending the structure-activity relationship of anthranilic acid derivatives as farnesoid X receptor modulators - Development of a highly potent partial farnesoid X receptor agonist. external page J. Med. Chem. 57, 8035–8055.
• Carrasco-Gomez, R., Keppner, S., Hieke, M., Lange, L., Schneider, G., Schubert-Zsilavecz, M., Proschak, E. and Spänkuch, B. (2014) Vanillin-derived antiproliferative compounds influence Plk1 activity. external page Bioorg. Med. Chem. Lett. 24, 5063–5069.
• Schneider, G., Reker, D., Rodrigues, T. and Schneider, P. (2014) Coping with polypharmacology by computational medicinal chemistry. external page Chimia 68, 648–653.
  
• Schneider, G. (2014) Future de novo drug design. external page Mol. Inf. 33, 397–402.
  
• Schneider, G. (2014) Breaking the data barrier in computational medicinal chemistry. external page Future Med. Chem. 6, 1–2.
• Schneider, G. (2014) Medicines of the future. external page Sci. Technol. 2, 146–147.
• Reisen, F. and Schneider, G. (2014) Computational analysis of ligand binding pockets. In: Computational Chemogenomics (S. Chong, E. Jacoby, eds), Pan Stanford Publishing, Singapore, pp. 141–170.
• Koch, C. P., Reutlinger, M., Todoroff, N., Schneider, P. and Schneider, G. (2014) external page CATS for scaffold-hopping in medicinal chemistry. In: Scaffold-Hopping in Medicinal Chemistry (N. Brown, ed.), Wiley-VCH, Weinheim, pp. 119–130.

Edited volume:

Schneider, G. (ed.) Special focus issue, Computational Medicinal Chemistry. Future Med. Chem. 6:3 (2014).

• Rodrigues, T., Kudoh, T., Roudnicky, F., Lim, Y. F., Lin, Y. C., Koch, C. P., Seno, M., Detmar, M. and Schneider, G. (2013) Steering target selectivity and potency by fragment-based de novo drug design. external page Angew. Chem. Int. Ed. 52, 10006-10009.
  
• Spänkuch, B., Keppner, S., Lange, L., Rodrigues, T., Zettl, H., Koch, C. P., Reutlinger, M., Hartenfeller, M., Schneider P. and Schneider, G. (2013) Drugs by numbers: Reaction-driven de novo design of potent and selective anticancer leads. external page Angew. Chem. Int. Ed. 52, 4676-4681.
  
• Rodrigues, T., Roudnicky, F., Koch, C. P., Kudoh, T., Reker, D., Detmar, M. and Schneider, G. (2013) De novo design and optimization of Aurora A kinase inhibitors. external page Chem. Sci. 4, 1229-1233.
  
• Koch, C. P., Perna, A. M., Pillong, M., Todoroff, N. K., Wrede, P., Folkers, G., Hiss, J. A. and Schneider, G. (2013) Scrutinizing MHC-I binding peptides and their limits of variation. external page PLoS Comput. Biol. 9, e1003088.
  
• Koch, C. P., Perna, A. M., Weissmüller, S., Bauer, S., Pillong, M., Baleeiro, R. B., Reutlinger, M., Folkers, G., Walden, P., Wrede, P., Hiss, J. A., Waibler, Z. and Schneider, G. (2013) Exhaustive proteome mining for functional MHC-I ligands. external page ACS Chem. Biol. 8, 1876-1881.
• Schneider, G. (2013) De novo design - hop(p)ing against hope. Drug Discov. external page Today Technol. 10, e453-e460.
  
• Reutlinger, M., Koch, C. P., Reker, D., Todoroff, N., Schneider, P., Rodrigues, T. and Schneider, G. (2013) Chemically advanced template search (CATS) for scaffold-hopping and prospective target prediction for 'orphan' molecules. external page Mol. Inf. 32, 133-138.
  
• Hähnke, V., Rupp, M., Hartmann, A. K. and Schneider, G. (2013) Pharmacophore Alignment Search Tool (PhAST): Significance assessment of chemical similarity. external page Mol. Inf. 32, 625-646.
  
• Koch, C. P., Pillong, M., Hiss, J. A. and Schneider, G. (2013) Computational resources for MHC ligand identification. external page Mol. Inf. 32, 326-336.
  
• Rodrigues, T., Da Cruz, P., Monasterio, M. J., Bronze, M., Gut, J., Schneider, G., Mota, M., Rosenthal, P., Prudêncio, M., Gamo, F. J., Moreira, R., Ressurreicao, A. and Ana, F. (2013) Quinolin-4(1H)-imines are potent antiplasmodial drugs targeting the liver stage of malaria. external page J. Med. Chem. 56, 4811–4815.
  
• Lötsch, J., Schneider, G., Reker, D., Parnham M. J., Schneider, P., Geisslinger, G. and Doehring, A. (2013) Common non-epigenetic drugs as epigenetic modulators. external page Trends Mol. Med. 12, 742-752.
  
• Hanke, T., Dehm, F., Liening, S., Popella, S. D., Maczewsky, J., Pillong, M., Kunze, J., Weinigel, C., Barz, D., Kaiser, A., Wurglics, M., Lämmerhofer, M., Schneider, G., Sautebin, L., Schubert-Zsilavecz, M. and Werz, O. (2013) Aminothiazole-featured pirinixic acid derivatives as dual 5-lipoxygenase and microsomal prostaglandin E2 synthase-1 inhibitors with improved potency and efficiency in vivo. external page J. Med. Chem. 56, 9031-9044.
  
• Hanke, T., Rörsch, F., Thieme, T., Buozas N. F., Schneider, G., Geisslinger, G., Proschak, E., Grösch, S. and Schubert-Zsilavecz, M. (2013) Synthesis and pharmacological characterization of benzenesulfonamides as dual species inhibitors of human and murine mPGES-1. external page Bioorg. Med. Chem. 21, 7874-7883.
• Schneider, G., Lin, Y.-C., Koch, C. P., Pillong, M., Perna, A. M., Reutlinger, M. and Hiss, J. A. (2013) Adaptive peptide design. external page Chimia 67, 859-863.
  
• Schneider, G. (2013) High time to design. external page Sci. Technol. 8, 246-247.
  
• Schneider, G. and Baringhaus, K.-H. (2013) De novo design: From models to molecules. In: De Novo Molecular Design (G. Schneider, ed.) Wiley-VCH, Weinheim, pp 1-56.
  
• Hiss, J. A. and Schneider, G. (2013) Peptide design by nature-inspired computing. In: De Novo Molecular Design (G. Schneider, ed.) Wiley-VCH, Weinheim, pp 441-470.
• Schneider, G. (2013) Molecula ex machina - Maschinen machen Moleküle. In: Heilen - Gesunden: Das andere Arzneibuch (E. Kut, M. Schmid, eds) Edition Collegium Helveticum Zürich, pp 131-134.

Edited volume:

Schneider, G. (ed.) De Novo Molecular Design. external page Wiley-VCH, Weinheim (2013).

• Fjell, C. D., Hiss, J. A., Hancock, R. E. W. and Schneider, G. (2012) Designing antimicrobial peptides: Form follows function. external page Nature Rev. Drug Discov. 11, 37-51.
  
• Geppert, T., Bauer, S., Hiss, J. A., Conrad, E., Reutlinger, M., Schneider, P., Weisel, M., Pfeiffer, B., Altmann, K. H., Waibler, Z. and Schneider, G. (2012) Immunosuppressive small molecule discovered by structure-based virtual screening for protein-protein interaction inhibitors. external page Angew. Chem. Int. Ed. 51, 258-261.
  
• Hartenfeller, M., Zettl, H., Walter, M., Rupp, M., Reisen, F., Proschak, E., Weggen, S., Stark, H. and Schneider, G. (2012) DOGS: Reaction-driven de novo design of bioactive compounds. external page PLoS Comput. Biol. 8, e1002380.
  
• Schneider, G. (2012) Designing the molecular future. external page J. Comput. Aided Mol. Des. 26, 115-120.
  
• Geppert, T., Reisen, F., Pillong, M., Hähnke, V., Tanrikulu, Y., Koch, C. P., Perna, A. M., Perez T. B., Schneider, P. and Schneider, G. (2012) Virtual screening for compounds that mimic protein-protein interface epitopes. external page J. Comput. Chem. 33, 573-579.
  
• Schulz, M. M. P., Reisen, F., Zgraggen, S., Fischer, S., Yuen, D., Kang, G. J., Chen, L., Schneider, G. and Detmar, M. (2012) Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis. external page Proc. Natl. Acad. Sci. USA 109, E2665-E2674.
  
• Zettl, H., Ness, J., Hähnke, V., Beher, D., Jumpertz, T., Saric, A., Baumann, K., Pietrzik, C. U., Schneider, G. and Weggen, S. (2012) Discovery of γ-secretase modulators with a novel activity profile by text-based virtual screening. external page ACS Chem. Biol. 7, 1488-1495.
  
• Leimbacher, M., Zhang, Y., Mannocci, L., Stravs, M., Geppert, T., Scheuermann, J., Schneider, G. and Neri, D. (2012) Discovery of small-molecule interleukin-2 inhibitors from a DNA-encoded chemical library. external page Chemistry Eur. J. 18, 7729-7737.
  
• Reutlinger, M. and Schneider, G. (2012) Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery. external page J. Mol. Graphics Modell. 34, 108-117.
  
• Schneider, G. (2012) From theory to bench experiment by computer-assisted drug design. external page Chimia 66, 120-124.
  
• Klenner, A., Hähnke, V., Geppert, T., Schneider, P., Zettl, H., Haller, S., Rodrigues, T., Reisen, F., Hoy, B., Schaible, A. M., Werz, O., Wessler, S. and Schneider, G. (2012) From virtual screening to bioactive compounds by visualizing and clustering of chemical space. external page Mol. Inf. 31, 21-26.
  
• Hähnke, V., Todoroff, N., Rodrigues, T. and Schneider, G. (2012) Significance estimation for sequence-based chemical similarity searching (PhAST) and application to Aurora A kinase inhibitors. external page Future Med. Chem. 4, 1897-1906.
  
• Lieder, F., Reisen, F., Geppert, T., Sollberger, G., Beer, H. D., Auf dem Keller, U., Schäfer, M., Detmar, M., Schneider, G. and Werner, S. (2012) Identification of UV-protective activators of nuclear factor erythroid derived 2-related factor 2 (Nrf2) by combining a chemical library screen with computer-based virtual screening. external page J. Biol. Chem. 287, 33001-33013.
  
• Hofmann, B., Rödl, C. B., Fischer, A. S. Maier, T. J., Michel, A. A., Hoffmann, A., Rau, O., Awwad, K., Pellowska, M., Wurglics, M., Wacker, M., Zivkovic, A., Fleming, I., Schubert-Zsilavecz, M., Stark, H., Schneider, G. and Steinhilber, D. (2012) Molecular pharmacological profile of a novel thiazolinone-based direct and selective 5-lipoxygenase inhibitor. external page Brit. J. Pharmacol. 165, 2304-2313.
  
• Wisniewska, J. M., Rödl, C. B., Kahn, A. S., Ulrich, S., Tanrikulu, Y., Achenbach, J., Rörsch, F., Grösch, S., Schneider, G., Cinatl Jr., J., Proschak, E., Steinhilber, D. and Hofmann, B. (2012) Molecular characterization of EP6 - a novel imidazo[1,2-a]pyridine based direct 5-lipoxygenase inhibitor. external page Biochem. Pharmacol. 83, 228-240.
  
• Hoy, B., Geppert, T., Boehm, M. Reisen, F., Plattner, P., Gademaier, G., Sewald, N., Ferreira, F., Briza, P., Schneider, G., Backert, S. and Wessler, S. (2012) Distinct roles of secreted HtrA proteases from Gram-negative pathogens in cleaving the junctional protein and tumor suppressor E-cadherin. external page J. Biol. Chem. 287, 10115-10120.
  
• Rörsch, F., La Buscato, E., Deckmann, K., Schneider, G., Schubert-Zsilavecz, M., Geisslinger, G., Proschak, E. and Grösch, S. (2012) Structure-activity relationship of non-acidic quinazolinone inhibitors of human microsomal prostaglandin synthase I (mPGES1). external page J. Med. Chem. 55, 3792-3803.
  
• Hartenfeller, M., Eberle, M., Meier, P., Nieto-Oberhuber, C., Altmann, K.-H., Schneider, G., Jacoby, E. and Renner, S. (2012) Probing the bioactivity-relevant chemical space of robust reactions and common molecular building blocks. external page J. Chem. Inf. Model. 52, 1167-1178.
  
• Borchers, S., Bremm, M., Lehrnbecher, T., Dammann, E., Pabst, B., Wölk, B., Esser, R., Yildiz, M., Eder. M., Stadler. M., Bader, P., Martin, H., Jarisch, A., Schneider, G., Klingebiel, T., Ganser, A., Weissinger, E. M. and Koehl, U. (2012) Sequential anti-cytomegalovirus response monitoring may allow prediction of cytomegalovirus reactivation after allogenic stem cell transplantation. external page PLoS ONE 7, e50248.
  
• Pillong, M. and Schneider, G. (2012) Representing carbohydrates by pseudoreceptor models for virtual screening in drug discovery. In: Cracking the Sugar Code by Navigating the Glycospace (C. Kettner, M. Hicks, P. Seeberger, Eds), Beilstein-Institute, Frankfurt, pp. 131-145.
  
• Meanwell, N. A., Gastreich, M., Rarey, M., Devereux, M., Popelier, P. L. A., Schneider, G. and Willett, P. (2013) Perspectives from Medicinal Chemistry. In: Bioisosters in Medicinal Chemistry (N. Brown, ed.) Wiley-VCH, Weinheim, pp 217-227.
  
• Schneider, G. (2012) Angewandte Evolutionstheorie – Perspektive für den medizinischen Fortschritt. In: Charles Darwin: Die Entstehung der Arten (P. Wrede, S. Wrede, Eds), Wiley-VCH, Weinheim, pp. 505-510.

Edited volume:

Schneider, G. (ed.) Special focus issue, Computational Chemistry. Future Med. Chem. 4:15 (2012). Interview with Gisbert Schneider. external page Future Med. Chem. 4, 1881-1883.

• Reutlinger, M., Guba, W., Martin, R. E., Alanine, A. I., Hoffmann, T., Klenner, A., Hiss, J. A., Schneider, P. and Schneider, G. (2011) Neighborhood-preserving visualization of adaptive structure-activity landscapes and application to drug discovery. external page Angew. Chem. Int. Ed. 50, 11633-11636.
• Geppert, T., Hoy, B., Wessler, S. and Schneider, G. (2011) Context-based identification of protein-protein interfaces and 'hot-spot' residues. external page Chem. Biol. 18, 344-353.
• Hartenfeller, M. and Schneider, G. (2011) De novo drug design. external page Methods Mol. Biol. 672, 299-323.
  
• Schneider, G., Geppert, T., Hartenfeller, M., Reisen, F., Klenner, A., Reutlinger, M., Hähnke, V., Hiss, J. A., Zettl, H., Keppner, S., Spänkuch, S. and Schneider, P. (2011) Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors. external page Future Med. Chem. 3, 415-424.
  
• Hartenfeller, M. and Schneider, G. (2011) Enabling future drug discovery by de novo design. external page WIREs Comp. Mol. Sci. 1, 742-759.
• Urbanek, D. A., Proschak, E., Tanrikulu, Y., Becker, S., Karas, M. and Schneider, G. (2011) Scaffold-hopping from aminoglycosides to small synthetic inhibitors of bacterial protein biosynthesis using a pseudoreceptor model. external page Med. Chem. Commun. 2, 181-184.
  
• Bieler, M., Heilker, R., Koeppen, H. and Schneider, G. (2011) Assay related target similarity (ARTS) - Chemogenomics approach for quantitative comparison of biological targets. external page J. Chem. Inf. Model. 51, 1897-1905.
  
• Löwer, M., Geppert, T., Schneider, P., Hoy, B. Wessler, S. and Schneider, G. (2011) Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. external page PLoS ONE 6, e17986.
  
• Hähnke, V., Klenner, A., Rippmann, F. and Schneider, G. (2011) Pharmacophore Alignment Search Tool: Influence of the third dimension on text-based similarity searching. external page J. Comput. Chem. 32, 1618-1634.
  
• Hähnke, V. and Schneider, G. (2011) Pharmacophore Alignment Search Tool: Influence of scoring systems on text-based similarity searching. external page J. Comput. Chem. 32, 1635-1647.
  
• Wang, Q., Birod, K., Angioni, C., Grösch, S., Geppert, T., Schneider, P., Rupp, M. and Schneider, G. (2011) Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors. external page PLoS ONE 6, e21554.
• Schneider, P., Stutz, K., Kasper, L., Haller, S., Reutlinger, M., Reisen, F., Geppert, T. and Schneider, G. (2011) Target profile prediction for a Biginelli-type dihydropyrimidine compound library and practical evaluation. external page Pharmaceuticals 4, 1236-1247.
  
• Häfner, A. K., Cernescu, M., Hofmann, B., Ermisch, M., Hörnig, M., Metzner, J., Schneider, G., Brutschi, B. and Steinhilber, D. (2011) Dimerization of human 5-lipoxygenase. external page Biol. Chem. 392, 1097-1111.
  
• Resch, E., Hiss, J. A., Schreiner, A., Schneider, G. and Starzinski-Powitz, A. (2011) Long signal peptides of RGMa and DCBLD2 are dissectable into subdomains according to the NtraC model. external page Mol. Biosyst. 7, 942-951.
  
• Hofmann, B., Barzen, S., Rödl, C. B., Kiehl, A., Borig J., Zivkovic, A., Stark, H., Schneider, G. and Steinhilber, D. (2011) A class of 5-benzylidene-2-phenyl-thiazolinones with high potency as direct 5-lipoxygenase inhibitors. external page J. Med. Chem. 54, 1943-1947.
  
• Keppner, S., Proschak, E., Schneider, G. and Spänkuch, B. (2011) Fate of primary cells at the G1/S boundary after polo-like kinase 1 inhibition by SBE13. external page Cell Cycle 10, 708-720.
  
• Hartenfeller, M., Eberle, M., Meier, P., Nieto-Oberhuber, C., Altmann, K. H., Schneider, G., Jacoby, E. and Renner, S. (2011) A collection of robust organic synthesis reactions for in silico molecule design. external page J. Chem. Inf. Model. 51, 3093-3098.
  
• Horvath, D., Koch, C., Schneider, G., Marcou, G. and Varnek, A. (2011) Local neighborhood behavior in a combinatorial library context.external page J. Comput. Aided Mol. Des. 25, 237-252.
  
• Hieke, M., Greiner, C., Dittrich, M., Reisen, F., Schneider, G., Schubert-Zsilavecz, M. and Werz, O. (2011) Discovery and biological evaluation of a novel class of dual microsomal prostaglandin E2 synthase 1/5-lipoxygenase inhibitors based on (2-[4,6-diphenethoxypyrimidin-2-yl)thio]hexanoic acid. external page J. Med. Chem. 54, 4490-4507.
  
• Hüsch, J., Dutagaci, B., Glaubitz, C., Geppert, T., Schneider, G., Harms, M., Müller-Goymann, C.C., Fink, L., Schmidt, M.U., Setzer, C., Zirkel, J., Rebmann, H., Schubert-Zsilavecz, M. and Abdel-Tawab, M. (2011) Structural properties of the so-called NSAID-phospholipid-complexes. external page Eur. J. Pharm. Sci. 44, 103-116.
• Knauer, S. K., Fetz, V., Rabenstein, J., Friedl, S., Hofmann, B., Sabiani, S., Schröder, E., Kunst, L., Proschak, E., Thines, E., Kindler, T., Schneider, G., Marschalek, R. and Stauber, R. H. (2011) Bioassays to monitor Taspase 1 function for the identification of pharmacogenetic inhibitors.external page PLoS ONE 6, e18253.
  
• Rödl, C. B., Tanrikulu, Y., Wisniewska, J. M., Proschak, E., Schneider, G., Steinhilber, D. and Hofmann, B. (2011) Potent inhibitors of 5-lipoxygenase identified using pseudoreceptors. external page ChemMedChem 6, 1001-1005.
  
• Deng, W., Schneider, G. and So, W. V. (2011) Mapping chemical structures to Markush structures using SMIRKS. external page Mol. Inf. 30, 665-671.
  
• Schneider, G. (2011) From hits to leads: Challenges for the next phase of machine learning in medicinal chemistry. external page Mol. Inf. 30, 759-763.
  
• Bremm, M., Huenecke, S., Lehrnbecher, T., Ponstingl, E., Mueller, R., Heinze, A., Bug, G., Quaiser, A., Kapinsky, M., Brehm, C., Bader, P., Schneider, G., Klingbiel, T. and Koehl, U. (2011) Advanced flowcytometric analysis of regulatory T cells: CD127 downregulation early post stem cell transplantation and altered Treg/CD3(+)CD4(+)- ratio in patients with severe GvHD or relapse. external page J. Immunol. Methods 373, 36-44.
  
• Schneider, G. (2011) Lab presentation: The computer-assisted drug design group at ETH Zurich. external page MedChemWatch 12, 55-57.
  
• Schneider, G. (2011) Author profile.external page ChemMedChem 6, 1150-1151.
  
• Hiss, J. A. and Schneider, G. (2011) Sorting potential therapeutic targets in Apicomplexa. In: Apicomplexan Parasites (Becker, K.; ed.), Drug Discovery in Infectious Deseases Vol. 2, Wiley-VCH, Weinheim, pp. 35-51.

Edited volumes:

Schneider, G. (ed.) Special focus issue, parts I-III: Computational Medicinal Chemistry. Future Med. Chem. 3:4,6,7 (2011).

Nishiyama, T., Schneider, G. and Wrede, P. (eds) Thematic series: Advances in Peptide Chemistry and Medicinal Application. Chem. Cent. J. 5 (2011).

Baldi, P., Müller, K. R. and Schneider, G. (eds) Special issue: Charting Chemical Space: Challenges and Opportunities for Artificial Intelligence and Machine Learning. Mol. Inf. 30:9 (2011).

• Schneider, G. (2010) Virtual screening: An endless staircase? external page Nature Rev. Drug Discov. 9, 273-276.
  
• Reisen, F., Weisel, M., Kriegl, J. M. and Schneider, G. (2010) Self-organizing fuzzy graphs for structure-based comparison of protein pockets. external page J. Proteome Res. 9, 6498-6510.
  
• Klenner, A., Hartenfeller, M., Schneider, P. and Schneider, G. (2010) 'Fuzziness' in pharmacophore-based virtual screening and de novo design. external page Drug Discov. Today Technol. 7, e237-e244.
• Werner, T., Sander, K., Tanrikulu, Y., Kottke, T., Proschak, E., Stark, H. and Schneider, G. (2010) In silico characterization of ligand binding modes in the human histamine H4 receptor and their impact on receptor activation. external page ChemBioChem 11, 1850-1855.
  
• Zander, J., Hartenfeller, M., Hähnke, V., Proschak, E., Besier, S., Wichelhaus, T. A. and Schneider, G. (2010) Multistep virtual screening for rapid and efficient identification of non-nucleoside bacterial thymidine kinase inhibitors. external page Chemistry Eur. J. 16, 9630-9637.
  
• Hoy, B., Löwer, M., Weydig, C., Carra, G., Tegtmeyer, N., Geppert, T., Schröder, P., Sewald, N., Backert, S., Schneider, G. and Wessler, S. (2010) Helicobacter pylori HtrA is a new secreted virulence factor that cleaves E-Cadherin to disrupt intercellular adhesion. external page EMBO Rep. 11, 798-804.
  
• Zettl, H., Weggen, S., Schneider, P. and Schneider, G. (2010) Exploring chemical space of gamma-secretase modulators. external page Trends Pharm. Sci. 31, 402-410.
  
• Weisel, M., Kriegl, J. M. and Schneider, G. (2010) Architectural repertoire of ligand binding pockets on protein surfaces. external page ChemBioChem 11, 556-563.
  
• Hiss, J. A., Hartenfeller, M. and Schneider, G. (2010) Concepts and applications of “natural computing” techniques in de novo drug and peptide design. external page Curr. Pharm. Des. 16, 1656-1665.
  
• Tanrikulu, Y., Kandru, R., Schneider, G., So, W. V. and Bitter, H.-M. (2010) Missing value estimation for compound-target activity data. external page Mol. Inf. 29, 678-684.
  
• Wisniewska, J. M., Jäger, N., Freier, A., Losch, F. O., Wiesmüller, K. H., Walden, P., Wrede, P., Schneider, G. and Hiss, J. A. (2010) MHC I stabilizing potential of computer-designed octapeptides. external page J. Biomed. Biotechnol. 2010, 396847.
  
• Koenig, M., Huenecke, S., Salzmann, E. Esser, R. Quatitsch, R., Steinhilber, D., Radeke, H. H., Martin, H., Bader, P., Klingbiel, T., Schwabe, D., Schneider, G., Lehrnbecher, T., Orth, A. and Koehl, U. (2010) Multivariate analyses of immune reconstitution in children after allo-SCT: Risk-estimation based on age-matched leukocyte sub-populations. external page Bone Marrow Transpl. 45, 613-621.
  
• Alamuri, P., Löwer, M., Hiss, J. A., Himpsl, S. D., Schneider, G. and Mobley, H. L. T. (2010) Adhesion, invasion, and agglutination mediated by two trimeric autotransporters in human uropathogen Proteus mirabilis. external page Infect. Immun. 78, 4882-4894.
  
• Haehnke, V., Rupp, M., Krier, M., Rippmann, F. and Schneider, G. (2010) Pharmacophore alignment search tool (PhAST): Influence of canonical atom labeling on similarity searching. external page J. Comput. Chem. 31, 2810-2826.
  
• Stauch, B., Simon, B., Basile, T. Schneider, G., Malek, N.P., Kalesse, M. and Carlomagno, T. (2010) Elucidation of the structure and intermolecular interactions of a reversible cyclic-peptide inhibitor of the proteasome by NMR spectroscopy and molecular modeling. external page Angew. Chem. Int. Ed. 49, 3934-3938.
  
• Steri, R., Kara, M., Proschak, E., Steinhilber, D., Schneider, G. and Schubert-Zsilavecz, M. (2010) Antidiabetic sulfonylureas modulate farnesoid X receptor activation and target gene transcription. external page Future Med. Chem. 2, 575-586.
  
• Thieme, T. M., Steri, R., Proschak, E., Paulke, A., Schneider, G. and Schubert-Zsilavecz, M. (2010) Rational design of a pirinixic acid derivative that acts as subtype-selective PPARγ modulator. external page Bioorg. Med. Chem. Lett. 20, 2469-2473.
  
• Sander, K., Kottke, T., Proschak, E., Tanrikulu, Y., Schneider, E.H., Seifert, R., Schneider, G. and Stark, H. (2010) Lead identification and optimization of diaminopyrimidines as histamine H4 receptor ligands. external page Inflamm. Res. 59, S249-S251.
  
• Rupp, M. and Schneider, G. (2010) Graph kernels for molecular similarity. external page Mol. Inf. 29, 266-273.
  
• Leuner, K., Heiser, J., Derksen, S., Fehske, C. J., Essin, K., Gollasch, M., Schneider, G., Harteneck, C., Chatterjee, S. S. and Mueller, W. E. (2010) Several simple 2,4 diacylphloroglucinols are specific TRPC6 activators – identifying the pharmacophore of hyperforin. external page Mol. Pharmacol. 77, 368-377.
  
• Steri, R., Schneider, P., Klenner, A., Rupp, M., Schubert-Zsilavecz, M. and Schneider, G. (2010) Target profile prediction: cross-activation of peroxisome proliferator-activated receptor (PPAR) and farnesoid X receptor (FXR). external page Mol. Inf. 29, 287-292.
  
• Klenner, A., Weisel, M., Reisen, F., Proschak, E. and Schneider, G. (2010) Automated docking of flexible molecules into receptor binding sites by ligand self-organization. external page Mol. Inf. 29, 189-193.
  
• Keppner, S., Proschak, E., Kaufmann, M., Stebhardt, K., Schneider, G. and Spänkuch, B. (2010) Biological implication of freezing Plk1 in its inactive conformation in cancer cells. external page Cell Cycle 9, 761-763.
  
• Geppert, T., Proschak, E. and Schneider, G. (2010) Protein-protein docking by shape-complementarity and property matching. external page J. Comput. Chem. 31, 1919-1928.
  
• Rupp, M., Schroeter, T., Steri, R., Zettl, H., Proschak, E., Hansen, K., Rau, O., Schwarz, O., Müller-Kuhrt, L., Schubert-Zsilavecz, M., Müller, K.-R. and Schneider, G. (2010) From machine learning to natural product derivatives selectively activating transcription factor PPARg. external page ChemMedChem, 5, 191-194.
  
• Roersch, F., Wobst, Y., Zettl, H., Schubert-Zsilavecz, M., Groesch, S., Geisslinger, G., Schneider, G. and Proschak, E. (2010) Nonacidic inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1) identified by a multistep virtual screening protocol. external page J. Med. Chem., 53, 911-915.
  
• Jäger, N., Wisniewskaja, J. M., Hiss, J. A., Losch, F. O., Walden, P., Wrede, P. and Schneider, G. (2010) Attractors in sequence space: agent-based exploration of MHC I binding peptides. external page Mol. Inf. 29, 65-74.
  
• Schneider, G. (2010) From virtual to real screening – Achievements and challenges for similarity searching. EFMC Yearbook 2010, pp. 33-45.
  
• Schmuker, M. and Schneider, G. (2010) Brain-like processing and classification of chemical data: An approach inspired by the sense of smell. In: Chemoinformatics and Advanced Machine Learning Perspectives (Lodhi, H. and Yamanishi, Y., Eds.), Hershey, New York, pp. 289-302.