EventsMOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
Event submissions
Published
with-doi10.3390/mol2net-03-03905
This submission belongs to the session 03. USEDAT-03: USA-EU Data Analysis Training Prog. Work., Cambridge, UK-Bilbao, Spain-Duluth, USA, 2017 of the event MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed.
Published date
25 May, 2017
Citation
Alejandro Morales-Bayuelo, New insights to understand the CoMFA and CoMSIA analysis within the framework of Density Functional Theory. Toward a generalized methodology., in Proceedings of MOL2NET'17, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 3rd ed., 15 January–15 December 2017, MDPI: Basel, Switzerland, doi: 10.3390/mol2net-03-03905
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New insights to understand the CoMFA and CoMSIA analysis within the framework of Density Functional Theory. Toward a generalized methodology.

Alejandro Morales-Bayuelo 1
1. Fondo Nacional de Desarrollo Científico y tecnológico (FONDECYT), Proyecto postdoctoral N0 3150035, Talca, Chile.
Abstract

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).
Poster
mol2net-02-MOL2NET_2017_Alejandro Morales.pdf
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