MB-Isoster: A software for bioisosterism simulation,Journal of Computational Chemistry

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MB-Isoster: A software for bioisosterism simulation
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-10-14 , DOI: 10.1002/jcc.25581
Thiago Castilho Elias ₁ , Humberto César Brandão de Oliveira ₂ , Nelson José Freitas da Silveira ₁

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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.

中文翻译：

MB-Isoster：生物等排模拟软件

生物等排是一种在药物化学中用于优化药物研究中先导化合物的技术。可以用另一个具有相似物理化学性质的取代基取代原始分子中的取代基，然后测试这种取代如何影响生物活性。为了帮助研究人员进行生物等排替代选择，开发了诸如程序和数据库之类的计算工作。在本文中，介绍了 MB-Isoster，这是一种绘制生物等排分子的软件。从输入分子开始，用户选择由要替换的连接原子形成的分子子区域，MB-Isoster 查询内部库以查找所选子区域的生物等排取代基，并制作生物等排体。另一个功能是受体-配体 pdb 复合读取，其中在 pdb 文件中计算受体和配体之间的非键相互作用，有助于原子/子区域选择到生物等排置换。还提供理化性质计算和虚拟筛选评估。MB-Isoster 可在 http://molmod-cs.unifal-mg.edu.br/tools.html 免费获得。© 2018 Wiley Periodicals, Inc.

更新日期：2018-10-14

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