作者
A Sulimov, D Kutov, I Ilin, D Zheltkov, E Tyrtyshnikov, V Sulimov
发表日期
2019/10/3
期刊
SAR and QSAR in Environmental Research
卷号
30
期号
10
页码范围
733-749
出版商
Taylor & Francis
简介
Docking represents one of the most popular computational approaches in drug design. It has reached popularity owing to capability of identifying correct conformations of a ligand within an active site of the target-protein and of estimating the binding affinity of a ligand that is immensely helpful in prediction of compound activity. Despite many success stories, there are challenges, in particular, handling with a large number of degrees of freedom in solving the docking problem. Here, we show that SOL-P, the docking program based on the new Tensor Train algorithm, is capable to dock successfully oligopeptides having up to 25 torsions. To make the study comparative we have performed docking of the same oligopeptides with the SOL program which uses the same force field as that utilized by SOL-P and has common features of many docking programs: the genetic algorithm of the global optimization and the grid …
引用总数
20192020202120222023202411211
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A Sulimov, D Kutov, I Ilin, D Zheltkov, E Tyrtyshnikov… - SAR and QSAR in Environmental Research, 2019