FastROCS 1.0 Shape Comparison Software

FastROCS 1.0 is an extremely fast shape comparison application that leverages the parallel processing capabilities of NVIDIA Tesla GPUs to enable real-time shape similarity for virtual screening, lead hopping and shape clustering. The underlying technology is based on the idea that molecules have similar shape if their volumes overlay well, and any volume mismatch is a measure of dissimilarity. Leveraging the CUDA parallel processing architecture of NVIDIA GPUs, the application 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. In addition to virtual screening and shape-based clustering, FastROCS alignments have a number of potential applications including 3-D QSAR, SAR analysis, understanding of scaffold diversity and detection of common binding elements.