Please use this identifier to cite or link to this item:
Title: QSAR models guided by molecular dynamics applied to human glucokinase activators
Keywords: Diabetes mellitus
Glucokinase activators and 4D-QSAR
Type 2 diabetes
Issue Date: 2016
Publisher: Wiley
Citation: ASSIS, T. M. de et al. QSAR models guided by molecular dynamics applied to human glucokinase activators. Chemical Biology & Drug Design, [S.l.], v. 87, n. 3, p. 455–466, Mar. 2016.
Abstract: In this study, quantitative structure–activity relationship studies which make use of molecular dynamics trajectories were performed on a set of 54 glucokinase protein activators. The conformations obtained by molecular dynamics simulation were superimposed according to the twelve alignments tested in a virtual three‐dimensional box comprised of 2 Å cells. The models were generated by the technique that combines genetic algorithms and partial least squares. The best alignment models generated with a determination coefficient (r2) between 0.674 and 0.743 and cross‐validation (q2) between 0.509 and 0.610, indicating good predictive capacity. The 4D‐QSAR models developed in this study suggest novel molecular regions to be explored in the search for better glucokinase activators.
Appears in Collections:DQI - Artigos publicados em periódicos

Files in This Item:
There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.