ToxDBScan: Large-scale similarity screening of toxicological databases for drug candidates.

ABSTRACT: We present a new tool for hepatocarcinogenicity evaluation of drug candidates in rodents. ToxDBScan is a web tool offering quick and easy similarity screening of new drug candidates against two large-scale public databases, which contain expression profiles for substances with known carcinogenic profiles: TG-GATEs and DrugMatrix. ToxDBScan uses a set similarity score that computes the putative similarity based on similar expression of genes to identify chemicals with similar genotoxic and hepatocarcinogenic potential. We propose using a discretized representation of expression profiles, which use only information on up- or down-regulation of genes as relevant features. Therefore, only the deregulated genes are required as input. ToxDBScan provides an extensive report on similar compounds,

SUBMITTER: Romer M 

PROVIDER: S-EPMC4227259 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature