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 ex...

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Bibliographic Details
Published in:	Current opinion in chemical biology Vol. 6; no. 4; pp. 439 - 446
Main Authors:	Shoichet, Brian K, McGovern, Susan L, Wei, Binqing, Irwin, John J
Format:	Journal Article
Language:	English
Published:	England 01-08-2002
Subjects:	Animals Computer Simulation Drug Delivery Systems Drug Design Humans Models, Molecular Protein Binding
Online Access:	Get full text
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Summary:	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.
Bibliography:	ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 ObjectType-Review-3 content type line 23 ObjectType-Feature-3 ObjectType-Review-1
ISSN:	1367-5931
DOI:	10.1016/S1367-5931(02)00339-3