Please login first
New insights to understand the CoMFA and CoMSIA analysis within the framework of Density Functional Theory. Toward a generalized methodology.
1  Fondo Nacional de Desarrollo Científico y tecnológico (FONDECYT), Proyecto postdoctoral N0 3150035, Talca, Chile.


Currently, the three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications; however due to the complexity to understand its results is necessary postulate new methodologies. In this sense, this work postulates a generalized version joining the quantum similarity field and chemical reactivity descriptors within the framework of density functional theory.


This generalized methodology can be applied to understand the biological activity on a molecular set taking a reference compound. In this sense, this methodology allows study the CoMFA and CoMSIA results in term of quantum similarity and chemical reactivity (J 2015 J. Mol. Model. 21, 156). In this form, is possible study steric and electrostatic effect on local substitutions. Considering that these methodologies can be used when the receptor is known or even when it is not known.

Keywords: Comparative Molecular Similarity Field Analysis (CoMFA), Comparative Molecular Similarity Indexes Analysis (CoMSIA), 3D-QSAR, Molecular Quantum Similarity (MQS), Chemical Reactivity Descriptors, Density Functional Theory (DFT).