当前位置: X-MOL 学术Mini-Rev. Med. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Consensus Analyses in Molecular Docking Studies Applied to Medicinal Chemistry.
Mini-Reviews in Medicinal Chemistry ( IF 3.8 ) Pub Date : 2020-07-31 , DOI: 10.2174/1389557520666200204121129
Mayara Dos Santos Maia 1 , Gabriela Cristina Soares Rodrigues 1 , Andreza Barbosa Silva Cavalcanti 1 , Luciana Scotti 1 , Marcus Tullius Scotti 1
Affiliation  

The increasing number of computational studies in medicinal chemistry involving molecular docking has put the technique forward as promising in Computer-Aided Drug Design. Considering the main method in the virtual screening based on the structure, consensus analysis of docking has been applied in several studies to overcome limitations of algorithms of different programs and mainly to increase the reliability of the results and reduce the number of false positives. However, some consensus scoring strategies are difficult to apply and, in some cases, are not reliable due to the small number of datasets tested. Thus, for such a methodology to be successful, it is necessary to understand why, when and how to use consensus docking. Therefore, the present study aims to present different approaches to docking consensus, applications, and several scoring strategies that have been successful and can be applied in future studies.



中文翻译:

应用于药物化学的分子对接研究的共识分析。

涉及分子对接的药物化学计算研究的不断增加,使该技术在计算机辅助药物设计中具有广阔的前景。考虑到基于结构的虚拟筛选的主要方法,对接的共识分析已在多项研究中应用,以克服不同程序算法的局限性,主要是为了提高结果的可靠性并减少假阳性的数量。但是,由于测试的数据集数量少,一些共识评分策略难以应用,在某些情况下也不可靠。因此,为了使这种方法成功,有必要了解为什么,何时以及如何使用共识对接。因此,本研究旨在提出不同的方法来对接共识,应用,

更新日期:2020-09-08
down
wechat
bug