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Advances in Virtual Screening and Structure-based Drug Design
Shashi Rao (Schrodinger)
This workshop will review a number of recent advancements that have been made by researchers at Schrodinger. These new methods include the accurate treatment of both ligand and receptor flexibility in docking (induced-fit), the use of polarizable ligand charges derived from quantum mechanics for docking and scoring, and docking to conformational ensembles to reduce the rate of false negatives and to improve enrichment factors in database screens. The instructor will provide training sessions to familiarize users with these new tools and demonstrate how they can be used in real-world applications. Topics will include:
*Induced Fit Docking (J. Med. Chem., 2006, 49, 534-553)
*Quantum Polarizable Docking (J. Comput. Chem. 2005, 26, 915-931)
*Virtual Screening Workflow: Automating the process of screening large databases of millions of compounds with a hierarchical approach that leverages three levels of Glide docking accuracy
*Use of conformational receptor ensembles in virtual screening
*Incorporation of ADME properties into virtual screening and lead optimization research
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