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Type: Artigo de periódico
Title: Molecular Graphics-structural And Molecular Graphics Descriptors In A Qsar Study Of 17-α-acetoxyprogesterones
Author: Kiralj R.
Ferreira M.M.C.
Abstract: Quantitative Structure-Activity Relationship study on 21 oral progestogens, 19 of which are 17-α-acetoxyprogesterones, was performed by using Partial Least Squares. Fairly good regression models were achieved, the best being Q2=0.707, R2=0.811 with two Principal Components and four descriptors. Most of the molecular descriptors were generated from molecular graphics of DFT 6-31G** optimized geometries (molecular graphics descriptors) or were additionally combined with experimental structural parameters of progesterone receptor - progesterone complex (molecular graphics-structural, or molecular graphics and modeling descriptors). Regression models employing only these molecular graphics-based descriptors reached Q2=0.556, R2=0.718 with three Principal Components and five descriptors, demonstrating their usefulness in QSAR studies. In the case of progesterone derivatives, molecular graphics descriptors successfully included various conformational, steric and electronic substituent effects.
Rights: aberto
Identifier DOI: 
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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