Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5510775 | Current Opinion in Structural Biology | 2017 | 7 Pages |
Abstract
Modeling protein-ligand interactions has been a central goal of computational chemistry for many years. We here review recent progress toward this goal, and highlight the role free energy calculation methods and computational solvent analysis techniques are now having in drug discovery. We further describe recent use of these methodologies to advance two separate drug discovery programs targeting acetyl-CoA carboxylase and tyrosine kinase 2. These examples suggest that tight integration of sophisticated chemistry teams with state-of-the-art computational methods can dramatically improve the efficiency of small molecule drug discovery.
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Authors
Robert Abel, Sayan Mondal, Craig Masse, Jeremy Greenwood, Geraldine Harriman, Mark A Ashwell, Sathesh Bhat, Ronald Wester, Leah Frye, Rosana Kapeller, Richard A Friesner,