Applications of ChEMBL data - Open QSAR
One of our old friends, Dave Leahy, has recently launched a site that contains a very large set of QSAR models trained and validated automatically from the ChEMBL data. Of course, not all ChEMBL assays will lead to reliable, predictive models, but www.openqsar.org contains ca. 13,000 stable models from ChEMBL_02. The ability to in silico profile the potential bioactivity and liabilities of molecules is a very exciting one.
"Open QSAR" is a web based platform for building, viewing and managing huge QSAR model libraries, and is intended to facilitate, and provide a platform for, Open Source Drug Discovery. The web server allows anyone to submit molecules to get predicted properties using existing Open QSAR models. This is free but the results are viewable by anyone.
Further details and access to the models are available at http://www.openqsar.org
People interested in the QSAR models in OpenQSAR may also wish to look at Molplex, a company providing compounds for screening, and also high content screening services.