FastROCS
Extremely Fast Shape Similarity Search
Accelerate your virtual screening and lead hopping with FastROCSTM.
Get near-instantaneous results for your virtual screening and lead hopping needs. FastROCS performs precise 3D similarity searches, based on a robust Gaussian-based shape overlap and user-defined chemical features, at speeds similar to those of approximate 2D methods. This unparalleled speed allows you to conduct highly accurate 3D shape and chemical feature similarity calculations on millions of molecules within seconds, offering a distinct advantage for accelerating your discovery efforts beyond traditional 2D approaches.
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)
Seamlessly combine 3D ligand- and structure-based screening
FastROCS™ Plus offers a comprehensive, turnkey solution that integrates 3D ligand- and structure-based screening into a streamlined, automated workflow
Fastrocs Plus provides scientists with a high-performance GPU-accelerated shape-based screening tool designed for rapid, large-scale molecular comparison. Built on the proven ROCS (Rapid Overlay of Chemical Structures) technology, Fastrocs Plus leverages parallel GPU processing to deliver ultra-fast shape and color similarity calculations across millions of compounds in seconds. Ideal for virtual screening campaigns and early-stage drug discovery, it enables researchers to explore chemical space more efficiently, prioritize candidates faster, and make data-driven decisions with confidence. Combining speed, scalability, and precision, Fastrocs Plus delivers better hits; because better hits start with better screening.
How Scientists are Using FastROCS
FrankenROCS, a novel shape-based virtual screening pipeline, was developed by teams at UCSF and Relay Therapeutics to address limitations in lead optimization, particularly for SARS-CoV-2 macrodomain inhibitors with poor membrane permeability. This pipeline integrates OpenEye's FastROCS for 3D similarity searching with an active learning algorithm (Thompson sampling).
This methodology enabled the efficient exploration of the 22-billion-molecule Enamine REAL database, overcoming the prohibitive scale of traditional screening. The approach successfully identified submicromolar inhibitors with improved cell permeability and metabolic stability, achieving significant potency gains through fragment linking. This demonstrates a scalable strategy for discovering structurally validated, drug-like candidates from synthesis-on-demand libraries. Link to publication.
FAQs
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 hundreds of 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.
