Structure-based and multiple potential three-dimensional quantitative structure-activity relationship (SB-MP-3D-QSAR) for inhibitor design

Journal of Chemical Information and Modeling

Volumn 52, Issue 4, 2012, Pages 996-1004

  Du, Qi Shi ^a,e   Gao, Jing ^b   Wei, Yu Tuo ^c   Du, Li Qin ^c   Wang, Shu Qing ^d   Huang, Ri Bo ^a,c  

^a NATIONAL ENGINEERING RESEARCH CENTER FOR NON FOOD BIOREFINERY   (China)

^b SECOND HOSPITAL OF TIANJIN MEDICAL UNIVERSITY   (China)

^c GUANGXI UNIVERSITY   (China)

^d TIANJIN MEDICAL UNIVERSITY   (China)

^e GORDON LIFE SCIENCE INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; FREE ENERGY; HYDROGEN BONDS; ITERATIVE METHODS; LIGANDS; PHYSICOCHEMICAL PROPERTIES; POTENTIAL ENERGY; PROTEINS; STRUCTURES (BUILT OBJECTS); VAN DER WAALS FORCES;

COMBINATIONAL METHODS; DOCKING CALCULATIONS; ELECTROSTATIC ENERGIES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; STRUCTURAL INFORMATION; THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; VAN DER WAALS ENERGIES; WEIGHTING COEFFICIENT;

BINDING ENERGY;

ANTIVIRUS AGENT; LIGAND; PROTEINASE INHIBITOR; SIALIDASE; VIRUS PROTEIN; MOLECULAR LIBRARY; PROTEIN BINDING;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL DATABASE; CHEMICAL PHENOMENA; CHEMISTRY; CONFORMATION; DRUG ANTAGONISM; DRUG DESIGN; ENZYMOLOGY; HYDROGEN BOND; INFLUENZA VIRUS A; MOLECULAR DOCKING; MOLECULAR LIBRARY; PROTEIN BINDING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; STATIC ELECTRICITY; THERMODYNAMICS; ANTAGONISTS AND INHIBITORS;

ALGORITHMS; ANTIVIRAL AGENTS; BINDING SITES; DATABASES, CHEMICAL; DRUG DESIGN; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; INFLUENZA A VIRUS; LEAST-SQUARES ANALYSIS; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; NEURAMINIDASE; PROTEASE INHIBITORS; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SMALL MOLECULE LIBRARIES; STATIC ELECTRICITY; THERMODYNAMICS; VIRAL PROTEINS;

EID: 84862002043     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300066y     Document Type: Article

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