Analysis to determine the effect of mutations on binding to small chemical molecules

IF 0.9 4区生物学 Q4 MATHEMATICAL & COMPUTATIONAL BIOLOGY

Journal of Bioinformatics and Computational Biology Pub Date : 2022-04-14 DOI:10.1142/S0219720022400030

T. Koshlan, K. Kulikov

引用次数: 0

Abstract

In this paper, the authors present and describe, in detail, an original software-implemented numerical methodology used to determine the effect of mutations on binding to small chemical molecules, on the example of gefitinib, AMPPNP, CO-1686, ASP8273, erlotinib binding with EGFR protein, and imatinib binding with PPARgamma. Furthermore, the developed numerical approach makes it possible to determine the stability of a molecular complex, which consists of a protein and a small chemical molecule. The description of the software package that implements the presented algorithm is given in the website: https://binomlabs.com/.

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分析以确定突变对与小化学分子结合的影响

在本文中，作者详细介绍了一种用于确定突变对与小化学分子结合的影响的原始软件实现的数值方法，例如吉非替尼、AMPPNP、CO-1686、ASP8273、埃洛替尼与EGFR蛋白结合以及伊马替尼与PPARγ结合。此外，所开发的数值方法使确定由蛋白质和小化学分子组成的分子复合物的稳定性成为可能。网站中给出了实现所提出算法的软件包的描述：https://binomlabs.com/.

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Bioinformatics and Computational Biology MATHEMATICAL & COMPUTATIONAL BIOLOGY-

CiteScore

2.10

自引率

0.00%

发文量

期刊介绍： The Journal of Bioinformatics and Computational Biology aims to publish high quality, original research articles, expository tutorial papers and review papers as well as short, critical comments on technical issues associated with the analysis of cellular information. The research papers will be technical presentations of new assertions, discoveries and tools, intended for a narrower specialist community. The tutorials, reviews and critical commentary will be targeted at a broader readership of biologists who are interested in using computers but are not knowledgeable about scientific computing, and equally, computer scientists who have an interest in biology but are not familiar with current thrusts nor the language of biology. Such carefully chosen tutorials and articles should greatly accelerate the rate of entry of these new creative scientists into the field.