Lead discovery using molecular docking

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

doi:10.1016/S1367-5931(02)00339-3

Lead discovery using molecular docking

Brian K. Shoichet, Susan L. McGovern, Binqing Wei, John J. Irwin

Research output: Contribution to journal › Review article › peer-review

415 Scopus citations

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.

Original language	English (US)
Pages (from-to)	439-446
Number of pages	8
Journal	Current Opinion in Chemical Biology
Volume	6
Issue number	4
DOIs	https://doi.org/10.1016/S1367-5931(02)00339-3
State	Published - Aug 1 2002
Externally published	Yes

ASJC Scopus subject areas

Analytical Chemistry
Biochemistry

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10.1016/S1367-5931(02)00339-3

Cite this

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AB - 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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Lead discovery using molecular docking

Abstract

ASJC Scopus subject areas

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