Lead discovery using molecular docking.

Brian K Shoichet; Susan L McGovern; Binqing Wei; John J Irwin

doi:10.1016/s1367-5931(02)00339-3

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Lead discovery using molecular docking.

Brian K Shoichet·Susan L McGovern·Binqing Wei·John J Irwin

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Abstract

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.

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Animals Computer Simulation Drug Delivery Systems Drug Design Humans Models, Molecular Protein Binding Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, P.H.S.Review

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Brian K Shoichet, Susan L McGovern, Binqing Wei, John J Irwin. 2002. Lead discovery using molecular docking.. https://doi.org/10.1016/s1367-5931(02)00339-3

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