Knowledge Base
DOHD ROTU operates a library of vast chemical spaces in formats optimised for energy landscape exploration. These include general-purpose chemical spaces and conditioned spaces, where conditioning may reflect target, disease, mechanism, or other project-relevant properties.
Existing chemical-space products are available for sale or subscription access. We also offer chemical-space conditioning services as part of pilot programmes. Several compound libraries derived from plants are available as product libraries.
The Knowledge Base also includes target spaces in which we have constructed energy landscapes for homologous target families. These target spaces are available for interrogation on a subscription basis, either through human-driven browsing or via API access.
LN harbours are first-class Knowledge Base objects. They are curated databases of poses produced by docking simulations, linking compounds, target states, poses, scores, and associated provenance. These harbour datasets support prioritisation, pose analysis, affinity-oriented interpretation, and follow-on experimental planning.
Current target coverage is concentrated in oncology and in infectious pathways associated with bacterial or viral disease, but we are actively expanding the Knowledge Base into other areas. The Knowledge Base is built from high-quality curated data that is computationally expensive to obtain, validate, and maintain. Selected portions are made available for sale or subscription access to support partner discovery work and to help sustain continued expansion of the resource.
Modern AI-assisted discovery workflows are often limited by access to relevant, well-curated scientific data. Energy-landscape datasets, conditioned chemical spaces, target spaces, and LN harbours provide a strong basis for training, conditioning, and transfer learning in discovery models.
Subscription API access is provided through pathwaydatabase.org. We can also host energy landscapes compactly and efficiently for clients. Our infrastructure supports scalable bare-metal deployment with full encryption and ISO 27001 security.
Clients for interacting with the Knowledge Base are available through a web-application-like interface on MacOS or as a high-performance native Ubuntu client.