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Two- and Three-dimensional Quantitative Structure-activity Relationship Models Based on Conformer Structures.

Authors :
Nitta F
Kaneko H
Source :
Molecular informatics [Mol Inform] 2021 Mar; Vol. 40 (3), pp. e2000123. Date of Electronic Publication: 2020 Sep 29.
Publication Year :
2021

Abstract

In three-dimensional (3D)-quantitative structure-activity relationship (QSAR) analysis, the chemical structure of a studied molecule is typically optimized assuming its presence in a vacuum environment. However, in practical scenarios, the environment of even the most stable molecules contains water, proteins, and other species; therefore, their actual structures significantly differ from those in vacuum and have multiple structures. Herein, both two-dimensional and 3D molecular descriptors, which accepted the existence of multiple conformers, were calculated, and a conformer-based 3D-QSAR model (C3D-QSAR) that considered the chemical structures of conformers was developed. The prediction accuracy of the C3D-QSAR method determined by analyzing the data sets obtained for the angiotensin-converting enzyme and dihydrofolate reductase inhibitors was found to be higher than those of the existing QSAR models.<br /> (© 2020 Wiley-VCH GmbH.)

Details

Language :
English
ISSN :
1868-1751
Volume :
40
Issue :
3
Database :
MEDLINE
Journal :
Molecular informatics
Publication Type :
Academic Journal
Accession number :
32893463
Full Text :
https://doi.org/10.1002/minf.202000123