Use of electron density critical points as chemical function-based reduced representations of pharmacological ligands

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 4, 2004, Pages 1394-1401

  Binamé, John ^a   Meurice, Nathalie ^a   Leherte, Laurence ^a   Glasgow, Janice ^b   Fortier, Suzanne ^b   Vercauteren, Daniel P ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b QUEEN S UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLIZATION; ENZYMES; FUNCTIONS; GRAPH THEORY; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLARIZATION; PROTEINS; PROTONS; TOPOLOGY; X RAY DIFFRACTION ANALYSIS;

ELECTRON DENSITY CRITICAL POINTS; ELECTROSTATIC POTENTIAL; MOLECULAR SIMILARITY; PHARMACOLOGICAL LIGANDS;

CARRIER CONCENTRATION;

DIAZEPAM; LIGAND;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; DRUG DESIGN; ELECTRICITY;

COMPUTER SIMULATION; DIAZEPAM; DRUG DESIGN; ELECTROSTATICS; LIGANDS; MODELS, CHEMICAL; MOLECULAR STRUCTURE;

EID: 4043152048     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci034157x     Document Type: Article

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