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Virtual Screening in Lead Discovery

Hugo Kubinyi, Professor of Pharmaceutical Chemistry, University of Heidelberg

Date Posted: Tuesday, May 06, 2008

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About the speaker

Hugo Kubinyi
Professor of Pharmaceutical Chemistry, University of Heidelberg

Hugo Kubinyi is a medicinal chemist with 35 years of industrial experience in Knoll and BASF AG, Ludwigshafen. Since 1987, until his retirement in summer 2001, he was responsible for the Molecular Modelling, X-ray Crystallography and Drug Design group of BASF, since early 1998 also for Combinatorial Chemistry in the Life Sciences. He is Professor of Pharmaceutical Chemistry at the University of Heidelberg, former Chair of The QSAR and Modelling Society and IUPAC Fellow. In 2006 he received the ACS Herman Skolnik Award in Chemoinformatics. From his scientific work resulted more than 100 publications and seven books on QSAR, Drug Design, Chemogenomics, and Drug Discovery Technologies.

Abstract

Several computer-aided techniques for automated database searches and docking developed over the past ten to fifteen years. In the most effective application, cascades of different steps reduce very rapidly the number of potential ligands of a certain target from hundred thousands or even millions of structures to a manageable size, e.g., by first applying simple filters, followed by pharmacophore generation and topological or 3D pharmacophore searches. If a 3D structure of the biological target is available or can be modelled by homology, the last step is flexible docking, followed by scoring and a careful visual inspection of the obtained results. In this manner, virtual screening became a routine technique in the search for new leads, as illustrated by many successful applications. The presentation will illustrate some problems in protein and ligand pre-processing, e.g. the definition of ionisation states and tautomeric forms, and discuss several success stories of virtual screening
for new lead structures.

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