Predicting the protein targets for athletic performance-enhancing substances.

ABSTRACT:

Background

The World Anti-Doping Agency (WADA) publishes the Prohibited List, a manually compiled international standard of substances and methods prohibited in-competition, out-of-competition and in particular sports. It would be ideal to be able to identify all substances that have one or more performance-enhancing pharmacological actions in an automated, fast and cost effective way. Here, we use experimental data derived from the ChEMBL database (~7,000,000 activity records for 1,300,000 compounds) to build a database model that takes into account both structure and experimental information, and use this database to predict both on-target and off-target interactions between these molecules and targets relevant to doping in sport.

Results

The ChEMBL database was screened a

SUBMITTER: Mavridis L 

PROVIDER: S-EPMC3701582 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature