Real-Time Shape Similarity for Virtual Screening, Lead Hopping & Shape Clustering
While ROCS is a fast tool for shape-based scoring, able to process up to 100 molecules per CPU second, there are some important tasks that cannot be solved at this speed including searching virtual libraries of billions of compounds or clustering millions of molecules by shape. Also at this speed shape similarity is not an interactive task. To enable both of these new applications our shape similarity technology we have recently ported ROCS to the GPU; this tool is called FastROCS. The impact of the application of GPU technology to shape searching is immediately apparent from Figure 1; the speed increase on going from CPU to GPU is over 3 orders of magnitude. The capability of commodity GPU units continues to improve, with speed increasing over 400% from 2011 to 2016, and it is anticipated that this rate of improvement will continue for some time, resulting in FastROCS becoming proportionately even faster than the traditional CPU version.
FastROCS now performs shape searching at speeds hitherto only realized by more approximate 2D methods such as fingerprints, allowing much more physically realistic shape similarity calculations to be performed on large databases of millions of molecules in interactive time (10 seconds or less).
Note that FastROCS is available both in toolkit form and as a web-based graphical user interface. For more detailed information on FastROCS TK click the documentation link below (be sure to select your programming language and then choose "FastROCS Toolkit" from the list on the left) or contact us to evaluate.
Documentation > Evaluate