Towards Molecular Design using 2D-Molecular Contour Maps Obtained from PLS Regression Coefficients

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dc.contributor.authorBorges, Cleber N.
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorFreitas, Matheus P.
dc.date.accessioned2023-02-09T14:05:15Z
dc.date.available2023-02-09T14:05:15Z
dc.date.issued2017
dc.description.abstractThe multivariate image analysis descriptors used in quantitative structure-activity relationships are direct representations of chemical structures as they are simply numerical decodifications of pixels forming the 2D chemical images. These MDs have found great utility in the modeling of diverse properties of organic molecules. Given the multicollinearity and high dimensionality of the data matrices generated with the MIA-QSAR approach, modeling techniques that involve the projection of the data space onto orthogonal components e.g. Partial Least Squares (PLS) have been generally used. However, the chemical interpretation of the PLS-based MIA-QSAR models, in terms of the structural moieties affecting the modeled bioactivity has not been straightforward. This work describes the 2D-contour maps based on the PLS regression coefficients, as a means of assessing the relevance of single MIA predictors to the response variable, and thus allowing for the structural, electronic and physicochemical interpretation of the MIA-QSAR models. A sample study to demonstrate the utility of the 2D-contour maps to design novel drug-like molecules is performed using a dataset of some anti-HIV-1 2-amino-6-arylsulfonylbenzonitriles and derivatives, and the inferences obtained are consistent with other reports in the literature. In addition, the different schemes for encoding atomic properties in molecules are discussed and evaluated.en_US
dc.identifier.citationBorges, C. N., Barigye, S. J., & Freitas, M. P. (2017). Towards molecular design using 2D-molecular contour maps obtained from PLS regression coefficients. Molecular Physics, 115(23), 3044-3050.https://doi.org/10.1080/00268976.2017.1347294en_US
dc.identifier.issn1362-3028
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7678
dc.language.isoenen_US
dc.publisherMolecular Physicsen_US
dc.subjectQSARen_US
dc.subjectmultivariate image analysisen_US
dc.subjectpartial least squaresen_US
dc.subjectdrug designen_US
dc.titleTowards Molecular Design using 2D-Molecular Contour Maps Obtained from PLS Regression Coefficientsen_US
dc.typeArticleen_US
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