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DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology

1
Institute of Robotics and Information and Communication Technologies (IRTIC), University of Valencia, 46100 Valencia, Spain
2
Molecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain
3
Microbiology and Plant Pathology-Unit (CSIC Associated), Department of Microbiology, Faculty of Sciences, University of Malaga, 29071 Malaga, Spain
*
Author to whom correspondence should be addressed.
Academic Editor: Kok Hwa Lim
Molecules 2019, 24(4), 736; https://doi.org/10.3390/molecules24040736
Received: 17 January 2019 / Revised: 14 February 2019 / Accepted: 15 February 2019 / Published: 18 February 2019
(This article belongs to the Special Issue QSAR and QSPR: Recent Developments and Applications)
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Abstract

A web application, DesMol2, which offers two main functionalities, is presented: the construction of molecular libraries and the calculation of topological indices. These functionalities are explained through a practical example of research of active molecules to the formylpeptide receptor (FPR), a receptor associated with chronic inflammation in systemic amyloidosis and Alzheimer’s disease. Starting from a data(base) of 106 dioxopiperazine pyrrolidin piperazine derivatives and their respective constant values of binding affinity to FPR, multilinear regression and discriminant analyses are performed to calculate several predictive topological-mathematical models. Next, using the DesMol2 application, a molecular library consisting of 6,120 molecules is built and performed for each predictive model. The best potential active candidates are selected and compared with results from other previous works. View Full-Text
Keywords: DesMol2; topology descriptors; molecular libraries; multilinear regression analysis; linear discriminant analysis; Alzheimer’s disease DesMol2; topology descriptors; molecular libraries; multilinear regression analysis; linear discriminant analysis; Alzheimer’s disease
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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García-Pereira, I.; Zanni, R.; Galvez-Llompart, M.; Galvez, J.; García-Domenech, R. DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology. Molecules 2019, 24, 736.

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