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.
Shoichet
Brian K
BK
Department of Molecular Pharmacology and Biological Chemistry, Northwestern University, 303 East Chicago Avenue, Chicago, IL 60611-3008, USA. b-shoichet@northwestern.edu
McGovern
Susan L
SL
Wei
Binqing
B
Irwin
John J
JJ
D000818:Animals; D003198:Computer Simulation; D016503:Drug Delivery Systems; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D011485:Protein Binding