Work

Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) of HIV Integrase Inhibitors: A Comparative Molecular Field Analysis (CoMFA) Study

Year: 1995

Type: article

Abstract: We present the results from a comparative molecular field analysis (CoMFA) of a set of flavone analogs that inhibit HIV-1 integrase-mediated cleavage (3'-processing step) and integration (strand transfer step) in vitro. The results indicate a strong correlation between the inhibitory activity of these flavones and the steric and electrostatic fields around them. CoMFA quantitative structure-activity relationship models with considerable predictive ability (cross-validated r2 as high as 0.8) were obtained.

Source: Journal of Medicinal Chemistry

DOI: 10.1021/jm00006a006

Authors: K. Raghavan, John K. Buolamwini, Mark R. Fesen, Yves Pommier, Kurt W. Kohn, John N. Weinstein

Institutions: National Institutes of Health, National Cancer Institute

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2059863293

FWCI: 11.69

Cites:

Cited by: 85

Related to: 10