Transmembrane Transport Proteins (TMTs) control nutrient uptake, ion transport, and drug transport across biological membranes. Predicting substrate and inhibition profiles of small molecules towards these transporters helps medicinal chemists to prioritize compounds in an early phase of the drug development process and guide toxicologists in the safety assessment of candidate compounds. Based on our long-lasting experience in the field of transporter informatics we offer a set of high quality computational models for predicting substrate and inhibitor profiles of small molecules towards a set of TMTs.
Toxicity reflects the second most reason for failures in the drug discovery and development process. With ToxPHACTS we integrate our expertise in computational toxicology and semantic data integration to offer an expert system which helps to foresee possible toxicity of new development candidates. By combining highly innovative similarity searching with the power of semantically integrated life science data, ToxPHACTS brings toxicological read across to the desktop of every toxicologist.
A considerable number of approved drugs show non-equilibrium binding characteristics, which emphasizes the role of drug residence time for in vivo efficacy. At the end of its 5 years period, the IMI funded K4DD project released most of its data to the public domain. Building on our contribution to this project we considerably enlarged the K4DD database and offer the largest data source for ligand binding kinetics accompanied with unprecedented analysis tools.