Custom Scientific Method Development and Integration Services

Every drug discovery program has unique computational challenges that off-the-shelf workflows cannot fully address. OpenEye's team of scientific and engineering experts works directly with your team to design, build, and deploy custom solutions, combining the power of OpenEye's cheminformatics toolkits with the scalability of the Orion platform.

Whether you need a novel scoring method, a tailored virtual screening workflow, or deep integration with your existing infrastructure, we deliver solutions tailored for your needs.

Tailored solutions for your program with OpenEye toolkits and the Orion platform.

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

Toolkit Collaboration Examples.

OpenEye's toolkits are modular and composable by design, enabling the rapid development of bespoke scientific methods. The following examples illustrate the range of challenges we have solved in collaboration with customers:

: Designed a purpose-built molecular fingerprint method tailored to a customer's specific chemotype space, enabling more relevant similarity searches and improving project campaigns.
: Using Shape TK, Spicoli TK and OEChem TK in combination, we built a workflow that aligns and scores protein binding sites against one another, supporting target selectivity analysis and cross-target hopping strategies.
: Leveraging matched pair output from OEMedChem TK alongside OEDepict TK for 2D visualization, we developed an analysis tool that highlights chemical transformations and displays associated property changes, accelerating SAR interpretation for project teams.
: Using OEChem TK and Shape TK, we built a compound selection workflow that identifies maximally shape-diverse subsets from large libraries, supporting broader coverage of 3D chemical space in hit-finding campaigns.

Custom workflow example. OpenEye's team modified the FastROCS™ server for one of our customers. Instead of using a single query molecule to screen a database for similar compounds, we implemented a workflow that calculates pairwise 3D similarity values across all structures in the dataset. This enabled the user to generate a similarity matrix that revealed clusters of structurally related compounds as well as outliers across the dataset.

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Orion and Cloud Integration Services.

OpenEye's Orion platform provides the cloud infrastructure to deploy custom scientific methods at scale, with built-in workflow automation and enterprise collaboration. Our integration services connect your proprietary science to that infrastructure efficiently and securely.

: Real-time 3D similarity screening integrated into interactive design workflows, enabling rapid compound ideation and evaluation without leaving the design loop.
: Automated database preparation and deployment pipelines that make large compound collections searchable and ready for screening at scale.
: Seamless connectivity of molecule search capabilities across diverse scientific software environments, reducing friction in multi-tool discovery workflows.
: Custom surface analysis extensions supporting edge detection, trimming, and visualization capabilities beyond standard APIs, enabling more detailed structural analysis of binding sites and molecular surfaces.
: End-to-end workflows for dataset migration, packaging, and platform integration, ensuring your compound and assay data is accessible where and when it is needed.
: Cloud-native pipelines for continuous deployment and orchestration of scientific workflows, reducing manual overhead and keeping computational methods up to date across your organization.
: Adaptive methods using probabilistic sampling to guide exploration of chemical space, prioritizing diverse and high-value regions during generative design and compound selection.
: Multi-step Orion workflows integrating docking, similarity scoring, and property filters into automated design-make-test-analyze cycles, shortening lead optimization iteration time.
: Custom front-end interfaces designed around specialized workflows, ensuring that computational tools are accessible and intuitive for the scientists who use them most.

Why Work With OpenEye?

OpenEye's own applications were built using the same toolkit-based approach we apply to customer collaborations. This means our team understands both the scientific requirements and the engineering constraints of building production-grade computational tools for drug discovery. You benefit from that experience directly.

Ready to extend your computational capabilities?

Tell us about your challenge and we will outline an approach tailored to your program. Contact us to start the conversation.