An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.
Lingle Wang, Yujie Wu, Yuqing Deng, Byungchan Kim, Levi Pierce, Goran Krilov, Dmitry Lupyan, Shaughnessy Robinson, Markus K. Dahlgren, Jeremy R. Greenwood, Donna L. Romero, C. E. Masse, Jennifer L. Knight, Thomas Steinbrecher, Thijs Beuming, Wolfgang Damm, Ed Harder, Woody Sherman, Mark Brewer, Ron Wester, Mark A. Murcko, Leah L. Frye, ,
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