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Extremely Fast Shape Similarity Search

Get near-instantaneous results for your virtual screening and lead hopping needs.

FastROCS performs shape searching at speeds hitherto only realized by more approximate 2D methods such as fingerprints. This extremely fast search speed allows you to use the much more physically realistic shape similarity (3D shape vs. 2D methods) calculations to be performed on millions of molecules in seconds.

See FastROCS in action at AstraZeneca: Watch Jonas Boström presentation on ultra-fast virtual screening at the AstraZeneca IMED Science Retreat 2017

Our prospective study describes how conceptually simple shape-matching approaches can identify potent and selective compounds by searching ultralarge virtual libraries, demonstrating the applicability of such workflows and their importance in early drug discovery. -- Petrovic et al. (JCIM, 2022)
FastROCS results with surface shown in VIDA
3D Shape similarity searching with FastROCS. Simple to use. Easy to analyze.


  • Get near-instantaneous results. Processes millions of conformations per second
  • Returns overlays based on the quality of the 3D shape match against the query
  • Launch jobs and view subsequent results using VIDA desktop visualizer or Orion web interface
  • Overlay results are intuitive and visually informative
  • Reports rigorous Tanimoto or Tversky measure between shapes
  • Seamlessly combine ligand- and structure-based approaches in one step for you
FastROCS Speedup Image
Acceleration of shape searching on the GPU and on Cloud. Boehringer-Ingelheim (BI) successful hit finding search of 1 billion compounds using ROCS took 11 CPU years (or 2 days on 2000 CPU cluster). Today, searching 1 billion compounds on FastROCS takes less than 1 day (4 GPU cluster) or less than 30 minutes on AWS Cloud.

How can I access FastROCS?

FastROCS is available both in toolkit form (FastROCS TK) and OpenEye's web based interface (Orion Modeling Platform).

What is the difference between ROCS and FastROCS?

ROCS® is a comprehensive tool for fast shape-based scoring, able to process up to 100 molecules per CPU second.

FastROCS combines state-of-the-art science for shape similarity from ROCS with the latest GPU technology. With FastROCS, you can search virtual libraries of billions of compounds or cluster millions of molecules by shape. Using FastROCS, 3D shape similarity is now as fast as 2D methods.

What additional benefits with FastROCS Plus?

FastROCS Plus extends ability of FastROCS to run on multiple queries with the option to rescore hits using exhaustive shape, docking, or both. FastROCS Plus seamlessly combines ligand- and structure-based approaches in one step for you.

FastROCS and FastROCS Plus - trusted science, extreme speed, and unlimited scale! Find your next drug candidate, faster.


OpenEye’s shape searching technology helps you use maximize 3D ligand information to speed up your drug-design process.

WATCH OpenEye’s scientist, Mark McGann, Ph.D., describes the methods behind FastROCS and FastROCS Plus.



  1. A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape Grant, J.A., Gallardo, M.A., Pickup, B., J. Comp. Chem., 1996, 17, 1653.
  2. A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction Rush, T.S., Grant, J.A., Mosyak, L., Nicholls, A., J. Med. Chem., 2005, 48, 1489.
  3. Comparison of Shape-Matching and Docking as Virtual Screening Tools Hawkins, P.C.D., Skillman, A.G., Nicholls, A., J. Med. Chem., 2007, 50, 74.
  4. Assessment of Scaffold Hopping Efficiency by Use of Molecular Interaction Fingerprints Venhorst, J., Nunez, S., Terpstra, J.W., Kruse, C.G., J. Med. Chem., 2008, 51, 3222.
  5. Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results Sheridan, R.P., McGaughey, G.B., Cornell, W.D., J. Comput. Aided Mol. Des., 2008, 22, 257.
  6. Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy Sutherland, J.J., Nandigam, R.K., Erickson, J.A., Vieth, M. J. Chem., Inf. Model, 2007, 49, 1715.

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