Welcome to Open QSAR

QSAR (Quantitative Structure Activity Relationships) is a well established technique for deriving structure property relationships in drug design that can be used to predict the properties of novel chemical structures.

Open QSAR is a web based platform for building, viewing and managing huge QSAR model libraries.

Open QSAR is intended to facilitate, and provide a platform for, open source drug discovery.

Open QSAR allows anyone to submit molecules to get predicted properties using existing Open QSAR models. This is free but the results are viewable by anyone.

Open QSAR is also a platform that facilitates the meta analysis of QSAR model libraries carried out by combining the results of all modelling studies and comparing the performance of components such as data transformation, descriptor calculation, feature selection and modelling methods as well as temporal changes through model updating.

Open QSAR models are automatically generated by a computational engine called The Discovery Bus.

The Discovery Bus Auto-QSAR engine is a revolutionary solution for producing continuously updated modelling and property prediction for small, medium and large pharma/biotech companies. It is a system for deriving QSAR models independent of any user and it extracts the maximum predictive value from laboratory data production. The Discovery Bus can be installed and integrated within existing infrastructure to ensure maximum control and confidentiality.

The charts and stats on this site generated are dynamically - each time a page is loaded - using the latest results from the Open QSAR database.

Note: This is a demonstration site and is a work in progress. Data sets and models have been partly anonymised.

Acknowledgement: We are very grateful to Prof. Tudor Oprea of the University of New Mexico for allowing us to use a copy of the WOMBAT database for developing Open QSAR.