Custom Method Development and Coding

Custom Scientific Method Development and Coding Services from OpenEye

Custom Scientific Method Development and Coding Services from OpenEye

OpenEye’s modeling applications are all built using cutting edge cheminformatics and scientific toolkits.

Toolkits enable the creation of custom scientific methods that solve complex problems. Uniting specific subsets of capabilities can help create robust solutions for use across the discovery process.

Some of our own solutions have been created using this approach. For example, our class-leading shape comparison and scoring tool ROCS is built on the Shape TK.  This approach was also used to develop our lead hopping application EON, which identifies novel compounds by the similarity in shape and electrostatics. EON utilizes a combination of OEChem TK (cheminformatics), Omega TK (conformer sampling), Shape TK (shape scoring) and Zap TK (electrostatic scoring) to achieve this goal.

With OpenEye's Custom Scientific Method Development and Coding Services, you can enlist our experts to build a solution that meets your exact needs. 

A few recent examples of collaborations between OpenEye and our customers have addressed problems at several different scales:

  • Development of a custom fingerprint method.

  • Binding site matching, alignment, and display: using a combination of Shape TK, Spicoli TK and OEChem TK protein binding sites are used to align and score different proteins to one another.

  • Matched molecular pair identification and analysis: using the matched pair output from OEMedChem TK the 2D depiction toolkit OEDepict TK is used to highlight the transformation and display data relevant to it.

  • The design of shape diverse libraries: selecting subsets from large libraries of compounds based on diversification by shape using the OEChem and Shape TKs.

For more detailed information on how Custom Scientific Method Development and Coding Services might work for you, please contact us at the link below:


Contact us to learn more about our Custom Scientific Method Development and Coding Services

Modified FastROCS

The image illustrates how we have modified the FastROCS server for one of our customers. Instead of using only one query molecule to screen a database for similar compounds, we have implemented a workflow where 3D similarity values for each molecule against all the other structures is calculated. This has enabled the user to create a similarity matrix which was used to identify the cluster of highly similar/ dissimilar structures.