What we build
Tools for Drug Design & Discovery
The in silico stage of the second focus: a private pipeline in production, an open-data repository not yet downloadable and a virtual lab in specification.
In production · privateThe furnace: the molecular curation pipeline.
It takes records from public chemistry and natural-product sources and standardises, deduplicates and prepares them one by one, with a chemical gate at every stage. It is in production and private by decision: the open licence covers the data that comes out of it, not the furnace.
- Standardised structure and a stable identifier
- Explicit protonation at physiological pH
- 3D geometry minimised and approved by a chemical gate
- Per-compound provenance back to the original source
Open data · not yet downloadableThe first gold: completeness per molecule, not molecules per terabyte.
The molecular repository that comes out of ATHANOR, with an emphasis on natural products and Brazilian biodiversity. The data is licensed CC BY 4.0, and the bundles cannot be downloaded or queried through an API yet: we would rather show an honest gap than a link that does not respond.
- The same full set of information on every compound
- Minimised 3D conformer and a PDBQT file
- ADMET predictions, always labelled as predictions
- Per-compound provenance, with credit to the sources
In specificationThe virtual drug-design lab, in specification.
Planned as the place where the chemist works without hopping between tools. Today it exists only as a specification: there is no access, no availability date and no price.
- The scope is announced once the specification is approved
No product number appears on this page. When one does, it will come with a source and a date.
Working in drug discovery?
Tell us about your molecular data problem by e-mail. There is no download or sign-up yet, so the conversation starts there.