{"title":"Analysis to determine the effect of mutations on binding to small chemical molecules","authors":"T. Koshlan, K. Kulikov","doi":"10.1142/S0219720022400030","DOIUrl":null,"url":null,"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/.","PeriodicalId":48910,"journal":{"name":"Journal of Bioinformatics and Computational Biology","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2022-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Bioinformatics and Computational Biology","FirstCategoryId":"99","ListUrlMain":"https://doi.org/10.1142/S0219720022400030","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATHEMATICAL & COMPUTATIONAL BIOLOGY","Score":null,"Total":0}
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/.
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.
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