Thousands of drug-like molecules, audit-graded and ready to screen.
The drug atlas is what coverage looks like when every entry is audit-grade. Signed .mfsig profiles for screening, lead-finding, and formulation candidate ranking — pre-graded so you don't pay per-molecule to know what's catalogue-covered.
Two cohorts, two purposes
The validation cohort proves accuracy on public anchors. The atlas cohort extends coverage across the drug-like space. Same audit grade on both — different question being answered.
Validation is the page that proves accuracy. Atlas is the page that gets work done. Both ship as signed .mfsig files at the same audit grade — what differs is the question, not the engineering.
Pre-computed χ-matrix · drug × polymer · drug × solvent
The atlas is a sparse-matrix of pre-computed pair scores: every atlas drug × every catalogue polymer χ, plus every atlas drug × the top-200 reference solvents.
Single-drug lookups
Pay-per-molecule access: request one drug, get the row of the χ-matrix for that drug against all catalogue polymers and reference solvents.
Full matrix access
Subscription: get the full χ-matrix as a signed cohort.tar.gz. Monthly refresh as the atlas grows. Use for portfolio-wide screening.
Enterprise + custom
Custom drug lists, custom polymer panels, custom solvent baskets. SLA-backed. White-glove cohort generation against your in-house chemistry.
Five concrete workflows
The atlas is most useful when you need coverage you don't want to pay per-molecule for. Five workflows our customers run on it.
Formulation candidate ranking
For a target API, rank the catalogue polymers by predicted χ. Top-K hits are your first-pass ASD formulation candidates.
Solvent screen for a target drug
For a target API, rank 200 reference solvents by Henry's constant or activity coefficient. Identify the best crystallisation / dissolution solvent.
Patent-lead generation
Identify ternary rescue compositions (drug + polymer A + polymer B) where binary χ fails but ternary works. Patentable claim space.
Portfolio risk assessment
For a pipeline of N drug candidates, quickly identify which are likely brick-dust (BCS class II / IV) and need formulation intervention.
Quality control on partner deliverables
When a CDMO submits a formulation, cross-check against the atlas: do their χ values look reasonable for that drug-polymer pair? Catch outliers early.
The atlas is reproducible
Every mfsig is recipe SHA-pinned + vendor SHA-validated. The full atlas of 6 876 mfsigs is regeneratable from raw data in ~2 days, <$50.