MB-Isoster: A software for bioisosterism simulation
| Autor: | Nelson José Freitas da Silveira, Humberto César Brandão de Oliveira, Thiago C. Elias |
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| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Virtual screening Information retrieval business.industry Computer science Protein Data Bank (RCSB PDB) Substituent General Chemistry 03 medical and health sciences Computational Mathematics chemistry.chemical_compound 030104 developmental biology Software Then test chemistry Cheminformatics business |
| Zdroj: | Journal of Computational Chemistry. 39:2481-2487 |
| ISSN: | 0192-8651 |
| DOI: | 10.1002/jcc.25581 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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