In silico compound profiling, hit and lead prioritization

Selvita, in collaboration with its partner company, GeneGo, offers a compound profiling service, based on world-wide recognized bioinformatics solution MetaDrug. Customer's compounds can be prioritized with respect to biologic potency and possible toxicity. Not only the effects of the studied compound are considered, but also that of predicted metabolites. The assessments of biological activity are made based on well confirmed QSAR models. The construction of custom models, based on any dataset, is possible. The proposed analysis uncovers relationships between genes, proteins, and the customer's compounds. It is possible to place the action of a NCE in a broader context of cellular biochemical pathways. The methodology allows ranking and prioritization of compounds based on indication, ADME parameters and toxicity. The results of analyses are provided with visualizations of omics data on publication-quality maps and networks. Search for drugs, drug targets, bio-active compounds, substructures (pharmaco/toxicophores) and probe potential bioactivity of new compounds from structural similarity to known drugs. MetaDrug database contains 683 canonical pathway maps representing key biological processes and modes of pharmacological and toxic action, accompanied by 400 predefined networks of drug-perturbed processes linked to toxic effects.