Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets.

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Research Abstract Details 

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Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Abstract Text:

Zhiyong Zhou,Anthony K Felts,Richard A Friesner,Ronald M Levy,

Virtual screening by molecular docking has become a widely used approach to lead discovery in the pharmaceutical industry when a high-resolution structure of the biological target of interest is available. The performance of three widely used docking programs (Glide, GOLD, and DOCK) for virtual database screening is studied when they are applied to the same protein target and ligand set. Comparisons of the docking programs and scoring functions using a large and diverse data set of pharmaceutically interesting targets and active compounds are carried out. We focus on the problem of docking and scoring flexible compounds which are sterically capable of docking into a rigid conformation of the receptor. The Glide XP methodology is shown to consistently yield enrichments superior to the two alternative methods, while GOLD outperforms DOCK on average. The study also shows that docking into multiple receptor structures can decrease the docking error in screening a diverse set of active compounds.

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Publishing Authors By Initials

Z Zhou,AK Felts,RA Friesner,RM Levy,

For similar proteins research abstracts see: proteins research

PUBMED ID PMID:

MEDLINE DATE: 2007 Jul-Aug

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Journal Published:

PUBLICATION TYPE: Research Support, N.I.H., Extr

Journal: Journal of chemical information and modeling

VOLUME: 47

Page Numbers: 1599-608

Journal Abbreviation:

ISSN: 1549-9596

DAY: 23

MONTH: 06

YEAR: 2007

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 101230060

Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Keywords Mesh Terms:

KEYWORDS: Proteins

MESH TERMS: chemistry

Chemical & Substance for Abstract: Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets. Information

Substance Name: Proteins

Registry Number: 0

Grant and Affiliation Information for Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets.

AFFILIATION: BioMaPS Institute for Quantitative Biology, Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA.

Country: United States

AGENCY: United States NIDDK

GRANT: R90 DK071502

ACRONYM: DK

MEDLINETA: J Chem Inf Model

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