Identifying compound-target associations by combining bioactivity profile similarity search and public databases mining.

ABSTRACT: Molecular target identification is of central importance to drug discovery. Here, we developed a computational approach, named bioactivity profile similarity search (BASS), for associating targets to small molecules by using the known target annotations of related compounds from public databases. To evaluate BASS, a bioactivity profile database was constructed using 4296 compounds that were commonly tested in the US National Cancer Institute 60 human tumor cell line anticancer drug screen (NCI-60). Each compound was used as a query to search against the entire bioactivity profile database, and reference compounds with similar bioactivity profiles above a threshold of 0.75 were considered as neighbor compounds of the query. Potential targets were subsequently linked to the identified neighb

SUBMITTER: Cheng T 

PROVIDER: S-EPMC3180241 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature