Structure-based drug design is an integral part of drug discovery. To empower chemists to design the most effective molecules, we need to provide all relevant structural information and expert analysis on protein-ligand complexes. This becomes more difficult when dealing with larger numbers of co-crystal structures. To streamline this process, we developed a workflow that automatically generates project-specific PyMOL1 session files. All structures are pre-aligned based on the overall structure followed by a predefined binding site region. ViewContacts2,3 and Scorpion2,3 analyses on protein-ligand complexes are included. The structures are grouped based on protein targets, ligand similarity and/or user specifications. Aligned structures are stored in different formats and distributed for easy access by other modeling tools.References: (1) The PyMOL Molecular Graphics System, Version 1.5.0.4, Schr�dinger, LLC.(2) ViewContacts and Scorpion, http://www.desertsci.com/(3) Kuhn, B., Fuchs, J. E., Reutlinger, M., Stahl, M., Taylor, N. R. J Chem. Inf. Model. 2011  , 51, 3180-3198.

Expert protein-ligand interaction analysis delivered to chemist's desktop

245th National Meeting (2013)

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