How Far Could We Go with Open Data - A Case Study for TRPV1 Antagonists.

ABSTRACT: Publicly open databases of small compounds have become an indispensable tool for chemoinformaticians for collection and preparation of datasets suitable for drug discovery questions. Since these databases comprise compounds coming from structure-activity relationship (SAR) studies performed by different research groups, they are very diverse with respect to the biological assays used. In the present study we analyzed the applicability of a thoroughly curated dataset gathered from open sources for ligand-based studies, using the transient receptor potential vanilloid type 1 (TRPV1) as use case. Thorough curation of compounds according to the biological assay type and conditions led to a dataset of comparable bioactive chemicals. Subsequent exhaustive analysis of the obtained dataset using c

SUBMITTER: Tsareva DA 

PROVIDER: S-EPMC3743172 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature