Large-scale Direct Targeting for Drug Repositioning and Discovery.

ABSTRACT: A system-level identification of drug-target direct interactions is vital to drug repositioning and discovery. However, the biological means on a large scale remains challenging and expensive even nowadays. The available computational models mainly focus on predicting indirect interactions or direct interactions on a small scale. To address these problems, in this work, a novel algorithm termed weighted ensemble similarity (WES) has been developed to identify drug direct targets based on a large-scale of 98,327 drug-target relationships. WES includes: (1) identifying the key ligand structural features that are highly-related to the pharmacological properties in a framework of ensemble; (2) determining a drug's affiliation of a target by evaluation of the overall similarity (ensemble) rathe

SUBMITTER: Zheng C 

PROVIDER: S-EPMC4496667 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature