Enabling virtual screening of potent and safer antimicrobial agents against noma: mtk-QSBER model for simultaneous prediction of antibacterial activities and ADMET properties

Mini Reviews in Medicinal Chemistry
Alejandro Speck-Planche, M Natália D S Cordeiro

Abstract

Neglected diseases are infections that thrive mainly among underdeveloped countries, particularly those belonging to regions found in Asia, Africa, and America. One of the most complex diseases is noma, a dangerous health condition characterized by a polymicrobial and opportunistic nature. The search for potent and safer antibacterial agents against this disease is therefore a goal of particular interest. Chemoinformatics can be used to rationalize the discovery of drug candidates, diminishing time and financial resources. However, in the case of noma, there is no in silico model available for its use in the discovery of efficacious antibacterial agents. This work is devoted to report the first mtk-QSBER model, which integrates dissimilar kinds of chemical and biological data. The model was generated with the aim of simultaneously predicting activity against bacteria present in noma, and ADMET (absorption, distribution, metabolism, elimination, toxicity) parameters. The mtk-QSBER model was constructed by employing a large and heterogeneous dataset of chemicals and displayed accuracies higher than 90% in both training and prediction sets. We confirmed the practical applicability of the model by predicting multiple profiles of th...Continue Reading

Citations

Jul 3, 2015·Expert Opinion on Drug Discovery·Riccardo ZanniJorge Galvez
Apr 25, 2017·ACS Combinatorial Science·Alejandro Speck-Planche, M Natália Dias Soeiro Cordeiro
May 30, 2019·Expert Opinion on Drug Discovery·Óscar Álvarez-Machancoses, Juan Luis Fernández-Martínez
Dec 14, 2019·Mini Reviews in Medicinal Chemistry·Alejandro Speck-Planche
Feb 15, 2017·Molecular Diversity·Alejandro Speck-Planche, M Natália D S Cordeiro
Nov 14, 2018·Molecular Diversity·Alejandro Speck-Planche, Marcus T Scotti
Apr 8, 2020·Pharmacogenomics and Personalized Medicine·Óscar Álvarez-MachancosesJuan Luis Fernández-Martínez
Jun 10, 2020·Current Topics in Medicinal Chemistry·Valeria V Kleandrova, Alejandro Speck-Planche
Feb 6, 2020·Mini Reviews in Medicinal Chemistry·Valeria V Kleandrova, Alejandro Speck-Planche
Feb 26, 2019·Journal of Chemical Information and Modeling·Deyani Nocedo-MenaHumbert González-Díaz

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