A free online DTU QSAR predictor powered by Leadscope

Wedebye, E. B. (Other), Nikolov, N. G. (Invited speaker)

Activity: Talks and presentationsConference presentations

Description

The QSAR team at the Technical University of Denmark, National Food Institute, has recently published a completely rebuilt version of the Danish QSAR Database (http://qsar.food.dtu.dk) with pre-generated predictions from a large number of QSAR models for over 600,000 chemical structures. A selection of >20 of these QSAR models of diverse endpoints encompassing metabolism, endocrine activity, genotoxicity and sensitization have been implemented in a real-time online predictive system. The system generates predictions including detailed reports on the fly for user-submitted structures and uses Leadscope Enterprise software as a back-end to the web server. All models have undergone robust cross-validation and are documented in the international QMRF format is available from the site.
Period4 May 20186 May 2018
Event titleInternational Conference on Computational Chemistry and Toxicology in Environmental Science
Event typeConference
LocationTaichung, Taiwan, Province of China

Keywords

  • QSAR