Are predefined decoy sets of ligand poses able to quantify scoring function accuracy?

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 2, 2012, Pages 185-197

  Korb, Oliver ^a,b   Ten Brink, Tim ^a   Raj, Fredrick Robin Devadoss Victor Paul ^a   Keil, Matthias ^c   Exner, Thomas E ^a  

^a UNIVERSITY OF KONSTANZ   (Germany)

^b CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

^c INSTITUTE FOR RESEARCH IN IMMUNOLOGY AND CANCER   (Canada)

Author keywords

Active site properties; Conformational space; Docking; Ranking; Sampling

Indexed keywords

FORECASTING; PIECEWISE LINEAR TECHNIQUES;

ACTIVE SITE; ACTIVE-SITE PROPERTY; CONFORMATIONAL SPACE; DOCKING; PERFORMANCE; POSE PREDICTIONS; PREDICTION PERFORMANCE; RANKING; SCORING FUNCTIONS; SITE PROPERTIES;

LIGANDS;

ARTICLE; BINDING SITE; COMPLEX FORMATION; DATA ANALYSIS SOFTWARE; DRUG DESIGN; HYDROGEN BOND; HYDROPHILICITY; LIGAND BINDING; LIPOPHILICITY; MOLECULAR DOCKING; MOLECULAR MODEL; PHYLOGENETIC TREE; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; SCORING SYSTEM;

EID: 84863112208     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9539-5     Document Type: Article

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