Lead Discovery at OpenEye

Lead Discovery at OpenEye

The rapid and effective screening of large databases of candidate molecules, real or virtual, for the discovery of new, biologically active chemical matter is an important part of many drug discovery programs. OpenEye provides a diverse set of solutions for this problem.



OEChem & GraphSim Toolkits

Graph-based (2D) assessment of molecular similarity using fingerprints, substructures, SMARTS matching etc. using world-class cheminformatics.


The gold standard for shape-based alignment and scoring. In its standard, high-throughput mode ROCS performs rapid, physically accurate molecular alignment for the efficient scoring and ranking of large databases of molecules to a query. ROCS has been repeatedly shown to be an effective solution for lead discovery in a wide variety of contexts.

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Shape-based alignment and scoring at the speed of 2D methods. FastROCS is a port to the GPU of the highly successful shape matching and scoring technology in ROCS. FastROCS aligns and scores molecules at speeds over 3 orders of magnitude greater than ROCS, allowing the screening of databases of millions of compounds in seconds. More importantly than that FastROCS now enables users to address tasks previously unachievable with shape, including large-scale database clustering and database searching at the same speed as more traditional 2D fingerprint methods. 

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Large Scale Virtual Screening

Searching billions or tens of billions of molecules in 3D is now possible through OpenEye’s cloud-native computational chemistry platform, Orion. Providing the on-demand, fault-tolerant compute resources required for the intense demands of LSVS, see how Orion meets the challenge. 

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Our structure-based lead discovery tools are found in the OEDocking suite. The HYBRID tool in OEDocking effectively and efficiently incorporates knowledge of a bound ligand into the posing and scoring process. As a result lead discovery performance with HYBRID is significantly improved in comparison to other methods; recently published work shows that HYBRID produces a class-leading performance in standard tests of structure-based lead discovery at speeds unmatched elsewhere.

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For more detailed information on our Lead Discovery products, check out the links below:

 Documentation   >   Evaluate

Lead Discovery | Ligand-Based - Structure Based

Lead Discovery Overview



Freeform Lead Optimization
Figure 1: Freeform can be used to answer questions on the viability of rigidification or cyclisation hypotheses; is the chemistry effort required to synthesise cyclic or rigid analogues likely to result in increased potency?