Incorporating partial matches within multiobjective pharmacophore identification

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 12, 2006, Pages 735-749

  Cottrell, Simon J ^a,c   Gillet, Valerie J ^a   Taylor, Robin ^b  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

^c PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

MOGA; Molecular alignment; Multiobjective genetic algorithm; Multiobjective optimisation; Partial matches; Pharmacophore

Indexed keywords

BINDING ENERGY; CONFORMATIONS; GENETIC ALGORITHMS; LIGANDS; PHARMACODYNAMICS;

BINDING MODES; CONFORMATIONAL SPACE; MULTI OBJECTIVE; MULTI-OBJECTIVES GENETIC ALGORITHMS; MULTI-OBJECTIVES OPTIMIZATION; MULTIOBJECTIVE METHOD; PARETO RANKING; PARTIAL MATCHES; PHARMACOPHORES;

MULTIOBJECTIVE OPTIMIZATION;

CARBONATE DEHYDRATASE; CYCLIN DEPENDENT KINASE 2 INHIBITOR; LIGAND;

ARTICLE; BIOINFORMATICS; COMPUTER PROGRAM; DRUG BINDING SITE; DRUG CONFORMATION; DRUG STRUCTURE; GENETIC ALGORITHM; HYDROPHOBICITY; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN INTERACTION; PROTEIN STRUCTURE; REGRESSION ANALYSIS; VALIDATION PROCESS;

EID: 33947575766     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9086-7     Document Type: Article

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