Compular Lab for HPAPI
Problem: Every HPAPI project starts with solvent screening in a containment suite. Tests of about 10 co-solvent candidates under OEB 4–5 conditions are needed to find 1–2 viable options. Each iteration is a safety event, a timeline cost, and a material cost.
Compular Lab replaces the first 80% of that screening funnel with molecular simulation — delivering a ranked solvent shortlist before your scientists enter the containment suite. Same insight. Zero cytotoxic exposure.
Benefits
Safety: every simulation run that replaces a containment-suite experiment is one fewer operator exposure event.
Timeline: 3–4 weeks of screening compressed to days. Oncology programme timelines stop slipping because of solvent selection bottlenecks.
Cost: each avoided closed-containment screening iteration saves €5–15k in equipment time, disposal, and API material. A Compular pilot project pays for itself in one project.
Procurement: Pilot projects start as a €5k research service engagement, no IT vendor qualification.
Workflow
You input: your API structure (SMILES) or a published analogue, plus 5–10 candidate co-solvent systems with ratios and temperature range.
You get back: viscosity, density, diffusivity and solvation structure mapped across every candidate. Degradation flags for the top 3. A ranked shortlist with molecular rationale.
You skip: 5-10 containment-suite experiments. The lab work you do run is targeted at the 2–3 candidates simulation identified — not the 10 you would have screened blind.
No simulation experience required. You fill in the same information you put in your lab notebook.
What Compular Lab predicts for your HPAPI solvent systems
Co-solvent viscosity vs. composition and temperature — the property that determines processing feasibility |
Self-diffusion coefficients across your solvent library — predicts mass transport and activation energies
AI-predicted solubility across your co-solvent library — trained on public solvent-API datasets and extendable to proprietary formulation data
How your API is coordinated in each co-solvent blend, explaining why one system outperforms another
Oxidation/reduction potentials and hydrolysis pathways — identifying degradation-prone functionals before stability studies
All properties mapped from 20°C to 80°C — directly relevant to your processing and storage conditions
Solvent systems ready today
Standard HPAPI co-solvents are covered by validated OPLS-AA force fields and require no custom parameterisation: DMSO/water, NMP/water, PG/water, ethanol/water, PEG/water, acetonitrile/water. Novel API parameterisation is available for proprietary compounds under NDA
How we engage
€5k pilot study
You bring your API + 5–10 candidate co-solvent systems. We deliver a ranked property map with molecular rationale in 2–4 weeks.
Success metric: simulation ranking of top 3 candidates agrees with your experimental outcome.
Annual credit package
After a successful pilot, systematic solvent screening across your HPAPI pipeline via Compular Lab — the web platform your formulation team uses directly. No simulation expertise needed.
Your team inputs formulations the same way they write a lab notebook. Results come back as structured reports
Ready to see what simulation finds in your solvent library?
Book a 20-minute technical call. We´ll together find a benchmark on a published HPAPI co-solvent system and show you the output before any contract.