Two‐ and Three‐dimensional Quantitative Structure‐activity Relationship Models Based on Conformer Structures. Issue 3 (29th September 2020)

• Record Type: Journal Article
• Authors: Nitta, Fumika; Kaneko, Hiromasa
• Is Part Of: Molecular informatics. Volume 40:Issue 3(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-09-29
• Subjects: 3D-QSAR -- 3D-QSPR -- conformers -- drug discovery -- molecular descriptors; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.202000123
• Languages: English
• ISSNs: 1868-1743

Abstract

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. Abstract :