Dr. Johannes Kirchmair,
Inte:Ligand GmbH, Innsbruck
High Quality Software for Drug Discovery
Virtual screening technologies have been established as a major pillar of state-of-the art drug discovery, enhancing the speed of lead discovery and optimization. While similarity-based methods are of particular importance to the field of ligand-based methods, docking is considered the spearhead of rational drug design. Spearhead, because of the advanced algorithms it is based on, spearhead but also because of its high demand in computational power, expert knowledge, and considerable approximations being accepted, which frequently cause failure of scoring functions.
Structure-based pharmacophore modeling has been proven to represent a profound alternative to docking in the field of virtual screening, showing considerably less demands in computational power and human resources while obtaining comparable or even better initial enrichment rates. Even more, pharmacophore-based screening allows direct user interaction; it is straightforward, fast, and efficient. We present the latest features included to LigandScout, a software package for rapid development of structure-based pharmacophores and virtual screening. LigandScout has been used to develop the Inte:Ligand pharmacophore database, comprising of 2000+ structure-based pharmacophores representing more than 300 pharmaceutically relevant targets. A case study will be presented to illustrate the usefulness of pharmacophore-based activity profiling for rational drug design.
Dr. Johannes Kirchmair (1980) has studied pharmacy at the Leopold-Franzens-University of Innsbruck, Austria. During his Ph.D. thesis in the Computer-Aided Molecular Design group of Professor Thierry Langer, he specialized in structure-based virtual high-throughput screening and parallel screening techniques. He began his career at Inte:Ligand GmbH, Vienna, working on computer-guided drug development using 3D virtual high-throughput screening techniques for the identification and optimization of novel anti-cancer agents. His research interests range from medicinal chemistry, computational chemistry, and drug design as well as QSAR and 3D-QSAR molecular modeling techniques. Since April 2008, Dr. Kirchmair is principal application scientist at Inte:Ligand and holding an assistant lecturer position at the University of Innsbruck. His scientific work is reflected in more than 30 original articles, book chapters, reviews, lectures, and poster presentations at scientific meetings. Dr. Kirchmair holds an M.S. degree in pharmacy and a PhD in medicinal chemistry. He is fluent in English and German.