The Summation of Atomic Contributions is an Overly Simplified Charac terization of the Holistic Molecular Behavior

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dc.contributor.authorMartínez-López, Yoan
dc.contributor.authorMarrero-Ponce, Yovani
dc.contributor.authorJaramillo, Gustavo Echeverri
dc.contributor.authorBarigye, Stephen J.
dc.date.accessioned2023-02-09T13:29:05Z
dc.date.available2023-02-09T13:29:05Z
dc.date.issued2016
dc.description.abstractThe present report introduces a set of aggregation operators (AOs) to calculate total and local molecular descriptors (MDs) as a generalized approach for the sum of the components of an atomic weight vector. These AOs are classified in four groups, i.e. Norms, Means, Statistic Invariants and “Classical Algorithms”. In order to evaluate the usefulness of the proposed MDs in correlation studies, QSAR models for the binding affinity to the corticosteroid-binding globulin of Cramer’s steroid dataset were built using the multiple lineal regression technique. The statistical parameters of these models demonstrate that the indices obtained with AOs other than the summation yield better performance than those obtained using the summation exclusively. Additionally, a comparison between the statistics for the best model obtained using the AOs strategy and those reported in the literature reveals superior performance for the former, despite its simplicity. Therefore, it can be concluded that the proposed generalization scheme constitutes a useful tool to be taken into account in different chemo-informatics tasksen_US
dc.identifier.citationMartínez-López, Y., Marrero-Ponce, Y., Jaramillo, G. E., & Barigye, S. J. (2016). The Summation of Atomic Contributions is an Overly Simplified Charac-terization of the Holistic Molecular Behavior. Letters in Drug Design & Discovery, 13, 00-00.DOI: 10.2174/1570180813999160824160828en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7673
dc.language.isoenen_US
dc.publisherLetters in Drug Design & Discoveryen_US
dc.subjectVertex degreeen_US
dc.subjectAtomic propertyen_US
dc.subjectInvarianten_US
dc.subjectMolecular descriptoren_US
dc.subjectAggregation operatoren_US
dc.subjectMD-LOVIs Softwareen_US
dc.subjectMultiple linear regressionen_US
dc.subjectQSPRen_US
dc.titleThe Summation of Atomic Contributions is an Overly Simplified Charac terization of the Holistic Molecular Behavioren_US
dc.typeArticleen_US
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