MB-Isoster: A software for bioisosterism simulation.

Autor: Elias TC; Labroratory of Molecular Modeling and Computer Simulation - MolMod-CS, Institute of Chemical, Federal University of Alfenas - UNIFAL-MG, Street Gabriel Monteiro da Silva, 700, 37130-000, Brazil., de Oliveira HCB; Laboratory of Research and Development, Department of Computer Science, Federal University of Alfenas - UNIFAL-MG, Street Gabriel Monteiro da Silva, 700, 37130-000, Brazil., da Silveira NJF; Labroratory of Molecular Modeling and Computer Simulation - MolMod-CS, Institute of Chemical, Federal University of Alfenas - UNIFAL-MG, Street Gabriel Monteiro da Silva, 700, 37130-000, Brazil.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2018 Nov 05; Vol. 39 (29), pp. 2481-2487. Date of Electronic Publication: 2018 Oct 14.
DOI: 10.1002/jcc.25581
Abstrakt: Bioisosterism is a technique used in medicinal chemistry to optimize lead compounds in drug research. One can replace a substituent group in original molecule by another with similar physical chemistry properties and then test how this replacement affects biological activity. To help researchers in their bioisosteric replacement choose, computational efforts such as programs and databases was developed. In this article, it is presented MB-Isoster, a software that draws bioisosteric molecules. Starting from an input molecule, user selects a molecular subregion formed by connected atoms to be replaced and MB-Isoster queries an internal library to find bioisosteric substituents for selected subregion, and makes the bioisosteres. Another functionality is receptor-ligand pdb complex reading, in which nonbonded interactions are computed between receptor and ligand in a pdb file, helping in atom/subregion selection to bioisosteric replacement. Physical-chemical properties computing, and virtual screening evaluation is also available. MB-Isoster is freely available at http://molmod-cs.unifal-mg.edu.br/tools.html. © 2018 Wiley Periodicals, Inc.
(© 2018 Wiley Periodicals, Inc.)
Databáze: MEDLINE
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