OpenEye Scientific Software, a developer of molecular modelling and cheminformatics solutions for drug discovery, has released FastROCS 1.0 to its collaborators at Abbott Labs and Pfizer. FastROCS is a fast shape comparison application that uses the parallel processing capabilities of Nvidia Tesla GPUs to enable real-time shape similarity for virtual screening, lead hopping and shape clustering.
Molecular similarity based on 3D-shape comparison has become an industry standard over the past decade because it is one of the most accurate predictors of shared bioactivity. The technology underlying FastROCS is based on the idea that molecules have similar shape if their volumes overlay well and that any volume mismatch is a measure of dissimilarity. Ligand-based shape similarity has repeatedly proven itself to be an extremely powerful tool in the drug discovery process and has been shown to be competitive and frequently superior to structure-based approaches, both in terms of overall performance and in consistency. Using the Cuda parallel processing architecture of Nvidia GPUs, FastROCS is capable of matching over two million conformations per second, which means that corporate collections can be searched in seconds instead of hours or days.