Four-dimensional structure-activity relationship model to predict HIV-1 integrase strand transfer inhibition using LQTA-QSAR methodology

Journal of Chemical Information and Modeling

Volumn 52, Issue 7, 2012, Pages 1722-1732

  De Melo, Eduardo B ^a   Ferreira, Márcia M C ^b  

^a UNIVERSIDADE ESTADUAL DO OESTE DO PARANÁ   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

LEAST SQUARES APPROXIMATIONS; LENNARD-JONES POTENTIAL; MOLECULAR DYNAMICS; MOLECULAR GRAPHICS; REGRESSION ANALYSIS; STRUCTURAL DESIGN; STRUCTURES (BUILT OBJECTS);

COMPUTER AIDED DRUG DESIGN; CONFORMATIONAL ENSEMBLE; FOUR-DIMENSIONAL STRUCTURES; HIGHLY ACTIVE ANTI-RETROVIRAL THERAPIES; LATENT VARIABLES (LV); METALLIC CO-FACTORS; PARTIAL LEAST-SQUARES REGRESSION; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

COMPUTATIONAL CHEMISTRY;

ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; INTEGRASE; P31 INTEGRASE PROTEIN, HUMAN IMMUNODEFICIENCY VIRUS 1;

ARTICLE; BIOLOGICAL MODEL; CHEMISTRY; CONFORMATION; DRUG DESIGN; DRUG EFFECT; ENZYME ACTIVATION; HUMAN IMMUNODEFICIENCY VIRUS 1; METABOLISM; MOLECULAR DYNAMICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; DRUG EFFECTS;

ANTI-HIV AGENTS; DRUG DESIGN; ENZYME ACTIVATION; HIV INTEGRASE; HIV-1; MODELS, BIOLOGICAL; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84864244484     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300039a     Document Type: Article

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