Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring odels

Proteins: Structure, Function and Genetics

Volumn 60, Issue 4, 2005, Pages 629-643

  Cotesta, Simona ^a,d   Giordanetto, Fabrizio ^a,c,e   Trosset, Jean Yves ^a   Crivori, Patrizia ^b   Kroemer, Romano T ^a,f   Stouten, Pieter F W ^a   Vulpetti, Anna ^a  

^a Nerviano Medical Science ^*  (Italy)

^b Attrition Reducing Technologies   (Italy)

^c QUEEN MARY UNIVERSITY OF LONDON   (United Kingdom)

^d F HOFFMANN LA ROCHE LTD   (Switzerland)

^e ASTRAZENECA R AND D   (Sweden)

^f SANOFI   (France)

Author keywords

Docking; Enrichment factors; GOLD; Pose accuracy; QXP; Scoring

Indexed keywords

CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE INHIBITOR;

ARTICLE; BINDING AFFINITY; COMPARATIVE STUDY; DRUG BINDING SITE; IC 50; PRIORITY JOURNAL; SCORING SYSTEM; SCREENING; STATISTICAL ANALYSIS; STATISTICAL MODEL;

ADENOSINE TRIPHOSPHATE; ALGORITHMS; BINDING SITES; CYCLIN-DEPENDENT KINASE 2; HYDROGEN-ION CONCENTRATION; KINETICS; LIGANDS; MODELS, MOLECULAR; MODELS, THEORETICAL; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; USER-COMPUTER INTERFACE;

EID: 24644481912     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.20473     Document Type: Article

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