Lead discovery using molecular docking.
As the structures of more and more proteins and nucleic acids become available, molecular docking is increasingly considered for lead discovery. Recent studies consider the hit-rate enhancement of docking screens and the accuracy of docking structure predictions. As more structures are determined experimentally, docking against homology-modeled targets also becomes possible for more proteins. With more docking studies being undertaken, the 'drug-likeness' and specificity of docking hits is also being examined.
Department of Molecular Pharmacology and Biological Chemistry, Northwestern University, 303 East Chicago Avenue, Chicago, IL 60611-3008, USA. b-shoichet@northwestern.edu
Brian K
BK
Shoichet
Susan L
SL
McGovern
Binqing
B
Wei
John J
JJ
Irwin
D000818:Animals; D003198:Computer Simulation; D016503:Drug Delivery Systems; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D011485:Protein Binding