GRID-based three-dimensional pharmacophores I: FLAPpharm, a novel approach for pharmacophore elucidation

Journal of Chemical Information and Modeling

Volumn 52, Issue 10, 2012, Pages 2587-2598

  Cross, Simon ^a   Baroni, Massimo ^a   Goracci, Laura ^b   Cruciani, Gabriele ^b  

^a Molecular Discovery Limited   (United Kingdom)

^b UNIVERSITY OF PERUGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; BINDING ENERGY; LIGANDS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; MOLECULES; PHARMACODYNAMICS;

DERIVATIVE METHOD; MOLECULAR FEATURE; MOLECULAR INTERACTION FIELDS; REFERENCE FRAMEWORKS; RELEVANT FEATURES; SITE OF INTERESTS; STRUCTURE ACTIVITY RELATIONSHIPS; VIRTUAL SCREENING;

X RAY CRYSTALLOGRAPHY;

BIOLOGICAL PRODUCT; CDK2 PROTEIN, HUMAN; CYCLIN DEPENDENT KINASE 2; DIHYDROFOLATE REDUCTASE; LIGAND; REVERSE TRANSCRIPTASE, HUMAN IMMUNODEFICIENCY VIRUS 1; RNA DIRECTED DNA POLYMERASE; THERMOLYSIN; THROMBIN;

ALGORITHM; ARTICLE; BACILLUS; BINDING SITE; CHEMICAL PHENOMENA; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; HUMAN; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; BACILLUS; BINDING SITES; BIOLOGICAL AGENTS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; CYCLIN-DEPENDENT KINASE 2; DRUG DESIGN; HIV REVERSE TRANSCRIPTASE; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MODELS, MOLECULAR; STRUCTURE-ACTIVITY RELATIONSHIP; TETRAHYDROFOLATE DEHYDROGENASE; THERMOLYSIN; THROMBIN;

EID: 84867763360     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300153d     Document Type: Article

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