MB-Isoster: A software for bioisosterism simulation

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.