The statistics of virtual screening and lead optimization

Journal of Computer-Aided Molecular Design

Volumn 29, Issue 10, 2015, Pages 923-936

  McGann, Mark ^a   Nicholls, Anthony ^a   Enyedy, Istvan ^b  

^a OpenEye Scientific   (United States)

^b BIOGEN   (United States)

Author keywords

Analytical formula; AUC; Bootstrapping; Enrichment factors; Error bars; ROC; ROC curves; Statistics in modeling

Indexed keywords

ERROR STATISTICS; MEDICAL IMAGING;

ANALYTIC FORMULA; ANALYTICAL FORMULAS; AUC; BOOTSTRAPPING; ENRICHMENT FACTORS; ERROR BARS; ROC; ROC CURVES; STATISTIC IN MODELING; VIRTUAL SCREENING;

CURVE FITTING;

PROTEIN;

ANALYTICAL ERROR; AREA UNDER THE CURVE; ARTICLE; BOOTSTRAPPING; CONFIDENCE INTERVAL; INFORMATION PROCESSING; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; RECEIVER OPERATING CHARACTERISTIC; SCREENING; STATISTICS; THEORY; VARIANCE; VIRTUAL REALITY; CHEMISTRY; COMPUTER INTERFACE; DRUG DEVELOPMENT; PROCEDURES; STATISTICS AND NUMERICAL DATA;

AREA UNDER CURVE; DRUG DISCOVERY; MOLECULAR DOCKING SIMULATION; PROTEINS; ROC CURVE; USER-COMPUTER INTERFACE;

EID: 84945119389     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-015-9861-4     Document Type: Article

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