Evaluation of various inverse docking schemes in multiple targets identification

摘要: The lack of accurate and efficient methods for target identification has been the bottleneck in drug discovery. In recent years, inverse docking applied as an method identification, several specific strategies have employed academic industrial researches. However, effectiveness these multiple targets is unclear. this study, five schemes were evaluated to find out most effective approach identification. A database containing a highly qualified dataset that composed 1714 entries from 1594 known covering 18 biochemical functions was collected testing pool docking. engines including GOLD, FlexX, Tarfisdock two in-house search TarSearch-X TarSearch-M by eight systems dataset. results show validation among schemes, GOLD also acceptable. Moreover, will be helpful predicting undesirable effects drugs, such toxicity.