Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 43, Issue 13, Pages 917-922Publisher
WILEY
DOI: 10.1002/jcc.26848
Keywords
conformational information; 3D-QSAR; 2D representation; optimized structures; bioactive conformation
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Funding
- CoordenacAo de Aperfeicoamento de Pessoal de Nivel Superior (CAPES) [001]
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) [301371/2017-2]
- FundacAo de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG)
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This study investigates the impact of conformational information on 3D-QSAR technique and finds that the robustness of the models is more related to the alignment aspect of the structures rather than how well their tridimensional features are described.
Conformation has a key role in the mechanism of interaction between small molecules and biological receptors. However, encoding this type of information in molecular descriptors for the construction of robust quantitative structure-activity relationships (QSAR) models is not an easy task and, so far, the dependence of these models on such feature has not been thoroughly investigated. In the present study, the authors explore the effects of conformational information on a 3D-QSAR technique by comparing models built with descriptors that encode fully described tridimensional aspects (structures docked inside a biological target), with descriptors in which this information is suppressed (flat structures) or not fully described (structures with quantum-chemically optimized geometries). As a result, the validation parameters indicate that the robustness of the models seems to be more related to the alignment aspect of the structures than to how well their tridimensional features are described.
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