Accelerating drug discovery through tight integration of expert molecular design and predictive scoring

作者：Abel Robert; Mondal Sayan; Masse Craig; Greenwood Jeremy; Harriman Geraldine; Ashwell Mark A; Bhat Sathesh; Wester Ronald; Frye Leah; Kapeller Rosana; Friesner Richard A^*

来源：Current Opinion in Structural Biology, 2017, 43: 38-44.

DOI：10.1016/j.sbi.2016.10.007

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.

• 出版日期2017-4