Use cases · Chemistry
Compound data, docking, quantum chemistry, molecular dynamics and materials screens, run at the scale the question needs and checked against what is known.
Real runs
Each one is a complete run in production: the question as it was asked, every step Propab took, and everything it made.
For EGFR, pull measured inhibitors from ChEMBL, filter them by drug-likeness, cluster them by scaffold, and pick 20 diverse candidates for testing with a rationale. Deliver a chemical-space plot, the candidate table and a short report.
Ready today
Start from one of these, or ask in your own words. Propab combines them when your question needs more than one.
Analytical chemistry
Library search of a 70 eV EI spectrum with a calibrated accept/refuse threshold, so 'not in the library' is a possible answer.
Analytical chemistry
Phased, referenced 1D spectrum with an integral table; qNMR purity against an internal standard.
Analytical chemistry
Integrated peaks, internal-standard calibration, concentration and expanded uncertainty from raw traces.
Analytical chemistry
Deconvolved areas of overlapping peaks and whether the separation is adequate.
Analytical chemistry
Candidate formulas ranked by mass error and isotope-pattern fit.
Analytical chemistry
Detected, aligned and annotated features across an LC-MS run set, with spectral-library matches.
Analytical chemistry
PLS calibration or PCA of a spectral set, with cross-validated error and outliers flagged.
Analytical chemistry
Linearity, accuracy, precision, LOD/LOQ and a GUM uncertainty budget to ICH Q2 / Eurachem.
Cheminformatics
All measured activities for a target, curated to one value per compound with units and assay types reconciled.
Cheminformatics
Canonical, salt-stripped, deduplicated structures with a log of every change.
Cheminformatics
Library ranked by fingerprint similarity to actives, with an honest check of whether the ranking beats trivial property baselines.
Cheminformatics
Property/activity model validated on held-out scaffolds, with an applicability domain and a scrambled-label control.
Cheminformatics
R-group decomposition of a series and the potency change each transformation buys.
Cheminformatics
2D map (UMAP/t-SNE) of a library and a maximally diverse purchase list.
Drug discovery
Every compound docked into a site, scored, and a shortlist with liabilities named and the score's limits stated.
Drug discovery
RMSD of the re-docked co-crystal ligand to its crystal pose before any score is trusted.
Drug discovery
Protonated, repaired receptor with waters/cofactors decided explicitly, ready for docking.
Drug discovery
Cavities on a protein with volume and druggability descriptors.
Drug discovery
Which H-bonds, salt bridges and contacts each pose makes, compared across a series.
Drug discovery
SAR table of all ChEMBL/BindingDB measurements for a target, deduplicated and unit-normalised.
Drug discovery
FEP ranking of congeneric ligands with cycle-closure errors.
Needs a GPU you connectDrug discovery
Complex structure and predicted affinity from Boltz-2 or Chai-1 without a crystal structure.
Needs a GPU you connectDrug discovery
Activity of a series across a target family, and likely off-targets by ligand similarity.
Drug discovery
Rounds of analogue enumeration, filtering, docking and scoring with the reasoning per round.
Materials chemistry
Formation energy and energy above the hull against all competing phases, with the phase set's completeness checked.
Materials chemistry
Space group, Wyckoff positions, standardised cell, and whether two structures are the same material.
Materials chemistry
Elastic tensor, bulk/shear/Young's moduli and mechanical stability criteria.
Materials chemistry
Simulated powder patterns of candidate phases matched against a measured pattern.
Materials chemistry
Featurised structures (matminer) and a validated model for a target property.
Molecular dynamics
Solvated, neutralised periodic system from a PDB entry, equilibrated NVT/NPT with convergence checks.
Molecular dynamics
Self-diffusion coefficient (with finite-size correction) and viscosity of a liquid.
Molecular dynamics
RMSD, RMSF, radius of gyration, H-bonds, contacts and RDFs of a supplied trajectory.
Molecular dynamics
Long unbiased trajectories of a protein for conformational analysis.
Needs a GPU you connectMolecular dynamics
Metadynamics or umbrella sampling along a collective variable, with MBAR/WHAM and convergence evidence.
Molecular dynamics
Metastable states, implied timescales and transition rates.
Process engineering
Property model choice, VLE curve at column pressure and a sized column (Rmin, stages, feed stage), including refusing a split an azeotrope forbids.
Process engineering
State points, efficiency and COP of a power or refrigeration cycle.
Process engineering
Area, pressure drop and rating of a shell-and-tube exchanger for a duty.
Process engineering
Species/temperature profiles and sensitivity analysis from a published CHEMKIN mechanism.
Process engineering
Laminar burning velocity and ignition delay vs equivalence ratio, compared with measured data.
Process engineering
Activity-model parameters fitted to VLE measurements, with the fit's residuals.
Process engineering
Rigorous column and recycle convergence into a stream table.
Process engineering
Capital and operating cost, NPV and minimum selling price with a sensitivity tornado.
Process engineering
Dynamic response of a unit and PID tuning with step tests.
Quantum chemistry
HF/DFT/MP2 energy of a molecule in named basis sets.
Quantum chemistry
Optimised structure, bond lengths/angles, and a Hessian proving a minimum (0 imaginary) or saddle (exactly 1).
Quantum chemistry
Located TS, IRC connecting it to both minima, and the barrier.
Quantum chemistry
Conformers generated, optimised (GFN2 then DFT) and Boltzmann-weighted.
Quantum chemistry
Counterpoise-corrected interaction energies benchmarked against S22/S66 references.
Quantum chemistry
Vertical excitations and oscillator strengths, broadened into a spectrum.
Quantum chemistry
CCSD(T) or large-basis DFT on systems beyond a few dozen atoms.
Needs a GPU you connectReactions and synthesis
Ranked precursor sets for a target from a template library, with a null-model check.
Reactions and synthesis
SA/SC scores and a ranked, filtered list.
Reactions and synthesis
Yield-prediction model trained on an open high-throughput dataset (e.g. Buchwald-Hartwig), with uncertainty.
Reactions and synthesis
Bayesian-optimisation suggestion of the next conditions to run from results so far.
Reactions and synthesis
Products of building blocks under reaction templates, as a reopenable SDF.
Reactions and synthesis
PMI, E-factor and atom economy of candidate routes.