Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D-QSAR perspective.
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DOI: 10.1002/jcc.26848
Abstract: 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… read more here.
Keywords: purposes chemical; qsar purposes; conformation; conformation relevant ... See more keywords