Ligand mapping on protein surfaces by the 3D-RISM theory: Toward computational fragment-based drug design

Journal of the American Chemical Society

Volumn 131, Issue 34, 2009, Pages 12430-12440

  Imai, Takashi ^a   Oda, Koji ^b   Kovalenko, Andriy ^c   Hirata, Fumio ^d   Kidera, Akinori ^a,e  

^a RIKEN   (Japan)

^b TAISHO PHARMACEUTICAL CO LTD   (Japan)

^c UNIVERSITY OF ALBERTA   (Canada)

^d INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^e YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

3D-RISM; ATOMIC SITES; BINDING AFFINITIES; BINDING MODES; CRYSTALLOGRAPHIC STUDIES; DRUG DESIGN; IN-LINE; LIGAND BINDING; LIGAND CONCENTRATION; LIGAND MOLECULES; MOLECULAR THEORY OF SOLVATION; PROTEIN SURFACE; REFERENCE INTERACTION SITE MODELS; SMALL ORGANIC MOLECULES; SPATIAL DISTRIBUTION FUNCTIONS; THERMOLYSIN; THREE-DIMENSIONAL (3D); X-RAY ANALYSIS;

BINDING ENERGY; BINDING SITES; COMPUTATION THEORY; COMPUTATIONAL METHODS; DISTRIBUTION FUNCTIONS; LIGANDS; MOLECULES;

THREE DIMENSIONAL;

LIGAND; THERMOLYSIN; WATER;

ACCURACY; ARTICLE; BINDING AFFINITY; BINDING SITE; CHEMICAL BINDING; COMPUTER ANALYSIS; CONCENTRATION (PARAMETERS); DRUG DESIGN; MOLECULAR INTERACTION; MOLECULE; PRODUCTIVITY; REPRODUCIBILITY; SURFACE PROPERTY; THEORY; THREE DIMENSIONAL IMAGING; X RAY CRYSTALLOGRAPHY;

CATALYTIC DOMAIN; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DRUG DESIGN; ENZYME INHIBITORS; LIGANDS; MODELS, MOLECULAR; ORGANIC CHEMICALS; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; REPRODUCIBILITY OF RESULTS; SOLUTIONS; SOLVENTS; THERMOLYSIN;

EID: 69349089776     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja905029t     Document Type: Article

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