Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons

Journal of Computational Chemistry

Volumn 32, Issue 10, 2011, Pages 2273-2289

  Balius, Trent E ^a   Mukherjee, Sudipto ^a   Rizzo, Robert C ^a,b  

^a Stony Brook University   (United States)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

docking; enrichment; Euclidean distance; molecular fingerprints; molecular footprints; Pearson correlation; pose comparison; pose rescoring; ROC curves; virtual screening

Indexed keywords

EUCLIDEAN DISTANCE; MOLECULAR FINGERPRINT; MOLECULAR FOOTPRINTS; PEARSON CORRELATION; POSE COMPARISON; POSE RESCORING; ROC CURVES; VIRTUAL SCREENING;

CARBONIC ANHYDRASE; CORRELATION METHODS; DATABASE SYSTEMS; DOCKS; DRUG INTERACTIONS; HYDRAULIC STRUCTURES; HYDROGEN; HYDROGEN BONDS; VAN DER WAALS FORCES;

LIGANDS;

LIGAND; PROTEIN BINDING;

CHEMICAL DATABASE; MOLECULAR DOCKING; PROCEDURES; PROTEIN CONFORMATION;

DATABASES, CHEMICAL; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION;

EID: 79958181369     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21814     Document Type: Article

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