Electrostatic evaluation of isosteric analogues

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 4, 2006, Pages 191-208

  Sayle, Roger ^a   Nicholls, Anthony ^a  

^a OpenEye Scientific Software Inc   (United States)

Author keywords

De novo structure based drug design; Docking; Electrostatics; Frozen ligand approximation; Isosteres; Poisson Boltzmann equation; WABE

Indexed keywords

BINDING ENERGY; BOLTZMANN EQUATION; COMPLEXATION; CRYSTAL ATOMIC STRUCTURE; DIGITAL LIBRARIES; LIGANDS; POISSON EQUATION;

COMPLEXES STRUCTURE; DE NOVO STRUCTURE BASED DRUG DESIGN; DOCKING; FROZEN LIGAND APPROXIMATION; ISOSTERE; ISOSTERIC; POISSON-BOLTZMANN EQUATIONS; PROTEIN-LIGAND COMPLEXES; STRUCTURE BASED DRUG DESIGNS; WABE;

ELECTROSTATICS;

1 [(2 HYDROXYETHOXY)METHYL] 6 (PHENYLTHIO)THYMINE; 4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; 7 DEAZAGUANIDINE; 9 DEAZAGUANIDINE; ACETYLSALICYLIC ACID; ARABINOSE DERIVATIVE; CELECOXIB; CYCLOOXYGENASE 2; DIHYDROFOLATE REDUCTASE; EMIVIRINE; GUANIDINE DERIVATIVE; LIGAND; M 532121; METHOTREXATE DERIVATIVE; PROTEIN DERIVATIVE; PROTEIN KINASE INHIBITOR; PROTEIN KINASE LCK; PROTEIN KINASE LCK INHIBITOR; PTERIDINE DERIVATIVE; QUINAZOLINE DERIVATIVE; RIBOSOME INACTIVATING PROTEIN; RNA DIRECTED DNA POLYMERASE; ROFECOXIB; SIALIDASE; UNCLASSIFIED DRUG; XANTHINE DERIVATIVE;

ALGORITHM; ARTICLE; BINDING AFFINITY; COMPUTER AIDED DESIGN; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG PROTEIN BINDING; DRUG STRUCTURE; ELECTRICITY; ENTROPY; LIGAND BINDING; MATHEMATICAL COMPUTING; MOLECULAR LIBRARY; PRIORITY JOURNAL; PROTEIN BINDING; PROTEIN DETERMINATION; PROTEIN STRUCTURE; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

EID: 33748250451     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9045-3     Document Type: Article

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