Supervised Machine Learning Methods Applied to Predict Ligand- Binding Affinity

Current Medicinal Chemistry
Gabriela S HeckWalter Filgueira de Azevedo

Abstract

Calculation of ligand-binding affinity is an open problem in computational medicinal chemistry. The ability to computationally predict affinities has a beneficial impact in the early stages of drug development, since it allows a mathematical model to assess protein-ligand interactions. Due to the availability of structural and binding information, machine learning methods have been applied to generate scoring functions with good predictive power. Our goal here is to review recent developments in the application of machine learning methods to predict ligand-binding affinity. We focus our review on the application of computational methods to predict binding affinity for protein targets. In addition, we also describe the major available databases for experimental binding constants and protein structures. Furthermore, we explain the most successful methods to evaluate the predictive power of scoring functions. Association of structural information with ligand-binding affinity makes it possible to generate scoring functions targeted to a specific biological system. Through regression analysis, this data can be used as a base to generate mathematical models to predict ligandbinding affinities, such as inhibition constant, dissociatio...Continue Reading

Citations

Apr 21, 2018·Chemical Biology & Drug Design·Maurício Boff de Ávila, Walter Filgueira de Azevedo
Aug 15, 2019·Journal of Computational Chemistry·Amauri Duarte da SilvaWalter Filgueira de Azevedo
Dec 7, 2018·Current Medicinal Chemistry·Maurício Boff de ÁvilaWalter Filgueira de Azevedo
Jul 17, 2020·Proceedings of the National Academy of Sciences of the United States of America·Yusuf O AdeshinaJohn Karanicolas
Dec 12, 2019·Frontiers in Chemistry·Maha ThafarVladimir B Bajic
Feb 13, 2021·Journal of Molecular Modeling·Marcelo Gonçalves MartinsAntonio Maia de Jesus Chaves Neto
Feb 21, 2021·Scientific Reports·Tyler GrearDonald J Jacobs
Feb 23, 2021·Journal of Biomolecular Structure & Dynamics·Benildo Sousa CavadaKyria Santiago Nascimento
May 1, 2021·International Journal of Molecular Sciences·Huimin ShenPeng Chen
Sep 5, 2017·International Journal of Biological Macromolecules·Benildo Sousa CavadaKyria Santiago Nascimento
May 29, 2018·International Journal of Biological Macromolecules·Antonio Hadson Bastos NecoBenildo Sousa Cavada
May 21, 2019·International Journal of Biological Macromolecules·Benildo Sousa CavadaKyria Santiago Nascimento
Jul 1, 2021·Computational Biology and Chemistry·Maksym DruchokOleksandr Gurbych
Nov 16, 2019·Current Medicinal Chemistry·Gabriela Bitencourt-FerreiraWalter Filgueira de Azevedo
Sep 25, 2021·Drug Discovery Today·Kevin CramponLuiz Angelo Steffenel
May 6, 2021·Current Medicinal Chemistry·Olga Tarasova, Vladimir Poroikov

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