SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

Journal of Computational Chemistry

Volumn 31, Issue 2, 2010, Pages 381-392

  Toropov, Andrey A ^a,b   Toropova, Alla P ^a,b   Benfenati, Emilio ^b   Leszczynska, Danutad ^c   Leszczynski, Jerzy ^c  

^a Institute of Geology and Geophysics   (Uzbekistan)

^b MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

^c JACKSON STATE UNIVERSITY   (United States)

Author keywords

Correlation balance; Fullrene; HIV 1 PR; Optimal descriptor; QSAR; SMILES

Indexed keywords

BINDING AFFINITIES; DESCRIPTORS; EFFECTIVE CONCENTRATION; ENTRY SYSTEM; EXPERIMENTAL DATA; FULLERENE DERIVATIVE; HUMAN IMMUNODEFICIENCY VIRUS TYPE-1; QSAR ANALYSIS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; TEST SETS; TEST SYSTEMS;

ALGEBRA; BINDING ENERGY; CALIBRATION; FULLERENES; OPTIMIZATION; SULFUR COMPOUNDS;

VIRUSES;

FULLERENE DERIVATIVE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; PROTEINASE;

ARTICLE; BINDING SITE; CALIBRATION; CHEMISTRY; ENZYMOLOGY; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; METABOLISM; MONTE CARLO METHOD; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL MODEL;

BINDING SITES; CALIBRATION; FULLERENES; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; HUMANS; MODELS, STATISTICAL; MONTE CARLO METHOD; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 76149114231     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21333     Document Type: Article

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