MODLAB
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The Molecular Design Laboratory (MODLAB) develops and implements new concepts, algorithms and software for rapid identification of bioactive tool compounds and pharmaceutical lead structures.
The molecular design cycle involves multiple scientific disciplines and requires trans-disciplinary thinking. We employ a broad repertoire of machine learning methods and bio/cheminformatics techniques for automated hypothesis generation, activity prediction, and validation.
In tight combination with chemical synthesis and biochemical activity testing, computer-generated hypotheses and methods are assessed for their practical applicability in medicinal chemistry. At the heart of our studies lies the machine-driven de novo design of small molecules and peptides with the desired pharmacological activity.
Our research includes drug re-purposing, target profile prediction and drug polypharmacology, the analysis of protein structure and modulation of protein-protein interaction, virtual compound screening, the design of natural product analogs, peptides, and the de-orphanizing of drugs and their macromolecular receptors.
We run own state-of-the-art chemical synthesis and biophysical testing facilities.