Multiobjective optimization of pharmacophore hypotheses: Bias toward low-energy conformations

Journal of Chemical Information and Modeling

Volumn 49, Issue 12, 2009, Pages 2761-2773

  Gardiner, Eleanor J ^a   Cosgrove, David A ^b   Taylor, Robin ^c,d   Gillet, Valerie J ^a  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b ASTRAZENECA   (United Kingdom)

^c CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

^d Taylor Cheminformaties   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

GENETIC ALGORITHMS; MOLECULES; MULTIOBJECTIVE OPTIMIZATION; PHARMACODYNAMICS;

CAMBRIDGE STRUCTURAL DATABASES; CLIQUE DETECTIONS; CONFORMATIONAL SEARCH; LOW-ENERGY CONFORMATIONS; MULTI-OBJECTIVE GENETIC ALGORITHM; ON THE FLIES; ORDERS OF MAGNITUDE; PHARMACOPHORES;

CONFORMATIONS;

CYCLIN DEPENDENT KINASE 2; DIHYDROFOLATE REDUCTASE; ENZYME INHIBITOR; LIGAND; THROMBIN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG ANTAGONISM; DRUG DEVELOPMENT; FACTUAL DATABASE; GENETICS; HUMAN; METHODOLOGY; MUTATION; THERMODYNAMICS;

ALGORITHMS; CYCLIN-DEPENDENT KINASE 2; DATABASES, FACTUAL; DRUG DISCOVERY; ENZYME INHIBITORS; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MUTATION; TETRAHYDROFOLATE DEHYDROGENASE; THERMODYNAMICS; THROMBIN;

EID: 73349132036     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9002816     Document Type: Article

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