Surrogate docking: Structure-based virtual screening at high throughput speed

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 7, 2005, Pages 483-497

  Yoon, Sukjoon ^a,b   Smellie, Andrew ^a   Hartsough, David ^a   Filikov, Anton ^a  

^a ARQULE INC   (United States)

^b Sookmyung Women's University   (South Korea)

Author keywords

Bayesian categorization; Docking; High throughput virtual screening; Radial basis functions

Indexed keywords

COMPUTATIONAL CHEMISTRY; FUNCTIONS; MOLECULAR GRAPHICS; MOLECULES; PROGRAM PROCESSORS; RADIAL BASIS FUNCTION NETWORKS; STRUCTURAL DESIGN; THROUGHPUT;

BASE FUNCTION; BAYESIAN; BAYESIAN CATEGORIZATION; DOCKING; HIGH THROUGHPUT VIRTUAL SCREENING; HIGH-THROUGHPUT; RADIAL BASE FUNCTION; RADIAL BASIS; STRUCTURE-BASED; VIRTUAL SCREENING;

LIBRARIES;

CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE 2 INHIBITOR; ESTRADIOL RECEPTOR;

ARTICLE; BAYES THEOREM; COMBINATORIAL LIBRARY; COMPUTER PROGRAM; DATA BASE; ENZYME STRUCTURE; HIGH THROUGHPUT SCREENING; MOLECULAR LIBRARY; MOLECULAR MODEL; MONTE CARLO METHOD; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCORING SYSTEM;

EID: 31444441580     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9002-6     Document Type: Article

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