Development and validation of an improved algorithm for overlaying flexible molecules

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 4, 2012, Pages 451-472

  Taylor, Robin ^a   Cole, Jason C ^b   Cosgrove, David A ^c   Gardiner, Eleanor J ^d   Gillet, Valerie J ^d   Korb, Oliver ^b  

^a Taylor Cheminformatics Software   (United Kingdom)

^b CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

^c ASTRAZENECA   (United Kingdom)

^d UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

Alignment; Overlay; Pharmacophore

Indexed keywords

GENETIC ALGORITHMS; LIGANDS; MOLECULES; SOFTWARE TESTING;

CHEMICAL FEATURES; FINGERPRINT ALGORITHM; FLEXIBLE MOLECULES; HYDROPHOBICS; IMPROVED * ALGORITHM; MULTI-OBJECTIVES GENETIC ALGORITHMS; OBJECTIVE FUNCTIONS; OVERLAY; PARETO RANKING; PHARMACOPHORES;

HYDROGEN BONDS;

ACETYLCHOLINESTERASE; ADENOSINE DEAMINASE; CARBONATE DEHYDRATASE; CHECKPOINT KINASE 1; DIHYDROFOLATE REDUCTASE; FATTY ACID BINDING PROTEIN; HEAT SHOCK PROTEIN 90; MEMBRANE METALLOENDOPEPTIDASE; PROTEIN KINASE; PROTEIN KINASE 5; SIALIDASE; UNCLASSIFIED DRUG;

ARTICLE; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; GENETIC ALGORITHM; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; PHARMACOPHORE; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROGRAM DEVELOPMENT; PROTEIN STRUCTURE; THREE DIMENSIONAL IMAGING; VALIDATION PROCESS;

EID: 84863106161     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9573-y     Document Type: Article

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