Journal Article

ACID: a free tool for drug repurposing using consensus inverse docking strategy

Li, Cheng-Zhang, Jia, Chen-Yang, Yang, Guang-Fu, Su, Sun-Wen, Wang, Fan, Wu, Feng-Xu, Hao, Ge-Fei

2019

Overview

Drug repurposing offers a promising alternative to dramatically shorten the process of traditional de novo development of a drug. These efforts leverage the fact that a single molecule can act on multiple targets and could be beneficial to indications where the additional targets are relevant. Hence, extensive research efforts have been directed toward developing drug based computational approaches. However, many drug based approaches are known to incur low successful rates, due to incomplete modeling of drug-target interactions. There are also many technical limitations to transform theoretical computational models into practical use. Drug based approaches may, thus, still face challenges for drug repurposing task. Upon this challenge, we developed a consensus inverse docking (CID) workflow, which has a ~ 10% enhancement in success rate compared with current best method. Besides, an easily accessible web server named auto in silico consensus inverse docking (ACID) was designed based on this workflow ( http://chemyang.ccnu.edu.cn/ccb/server/ACID ).

• Publisher: Springer International Publishing,BioMed Central Ltd,Springer Nature B.V,BMC
• Subject: ACID / Chemistry / Chemistry and Materials Science / Computational Biology/Bioinformatics / Computational chemistry / Computer applications / Computer Applications in Chemistry / Consensus inverse docking / Docking / Documentation and Information in Chemistry / Drug discovery / Drug interactions / Drug repurposing / Internet / Mathematical models / Methods / Pharmaceutical industry / Pharmacological research / Product development / Production processes / Research Article / Servers / Structure-activity relationships (Biochemistry) / Theoretical and Computational Chemistry / Web server / Workflow / Workflow software