Tools
59 tools, one method at a time.
Every model and method behind the workflows, plus quantum chemistry, thermodynamics, and custom models. Each page lists the hardware it runs on, the price per run on each plan, its inputs and outputs, and the papers behind it.
Solving a whole problem rather than running one method? Start from a ready-made workflow
59 tools
- Boltz-2Accurate in silico screening for early-stage drug discoveryComputational BiologyGPU
- BoltzGenDesign proteins and peptides to bind biomolecular targetsComputational BiologyGPU
- DiffDockProtein-ligand docking with diffusion models and confidence-ranked posesComputational BiologyCPU or GPU
- DrugFlowGenerate candidate ligands from a protein target and reference ligand using flow matchingComputational BiologyGPU
- Sequence MutatorApply point mutations such as T315I to a protein sequence, checking each wild-type residueComputational BiologyCPU
- ESMFold2Predict protein, DNA, RNA, and ligand complex structures with evolutionary scale modelingComputational BiologyGPU
- Evo 2Genome modeling and design across all domains of life with the Evo 2 DNA language modelComputational BiologyGPU
- AutoDock VinaHigh performance molecular docking and virtual screening for drug discoveryComputational BiologyCPU or GPU
- Binding-Site DetectorFind ligandable pockets and emit Vina-shaped docking boxes for fold-to-dock workflowsComputational BiologyCPU
- Protein PreparerPDBFixer cleanup, PDB2PQR protonation, and dock-ready structures without MD solvationComputational BiologyCPU
- OpenDDEPredict protein, nucleic acid, and small-molecule complex structures with OpenDDEComputational BiologyGPU
- OpenMM MDPrepare, solvate, and equilibrate protein structures with OpenMM molecular dynamicsComputational BiologyCPU or GPU
- MD Trajectory AnalyzerCompute RMSD, Rg, RMSF, ligand H-bond occupancy, and representative frames from OpenMM trajectoriesComputational BiologyCPU
- RFAntibodyAntibody and TCR design with RFdiffusion, ProteinMPNN, and RF2 (stages or full pipeline)Computational BiologyGPU
- FreeBindCraftDesign miniprotein and peptide binders against a target structure using open-source scoringComputational BiologyGPU
- GNINACNN-accelerated protein–ligand docking and rescoringComputational BiologyGPU
- Interaction ProfilerEnumerate hydrogen bonds, hydrophobics, salt bridges, and π-stacking in docked complexesComputational BiologyCPU
- MM-GBSA RescoringEnd-point implicit-solvent MM-GBSA rescoring of docked poses or protein–ligand complexesComputational BiologyCPU or GPU
- SurfDockSurface-informed diffusion docking with a reference-ligand pocket and screen-model rescoringComputational BiologyGPU
- SURFMAP2D projections of protein surface features from PDB structures or SURFMAP matrix filesComputational BiologyCPU
- MPNN ModelsFast structure-property inference that highlights key molecule substructuresCustom ModelingCPU or GPU
- Thompson SamplingActive-learning virtual screening of un-enumerated combinatorial libraries via Thompson SamplingComputational BiologyCPU
- Fingerprint Similarity & ClusteringTanimoto nearest neighbors, Butina clustering, MaxMin diversity, and Scanpy PCA/UMAP/Leiden clustering from molecular fingerprintsCheminformatics & StructureCPU
- 3D Shape Similarity3D shape and pharmacophore virtual screening: rank libraries against a query conformer with USRCAT and Gaussian shape + color overlay to find scaffold hopsCheminformatics & StructureCPU
- Bioactivity Dataset Curator & SplitterNormalize assay units, censoring, and replicates into SAR/QSAR datasets with scaffold, random, or time splitsCheminformatics & StructureCPU
- Free Wilson AnalysisQuantify R-group SAR contributions and predict unsynthesized molecules from activity dataCheminformatics & StructureCPU
- Matched Molecular PairsHussain–Rea matched pairs: chemical transforms and activity deltas from a SMILES libraryCheminformatics & StructureCPU
- Molecule ConversionConvert molecule file/data formatCheminformatics & StructureCPU
- Molecule StandardizerSalt-strip, neutralize, tautomer, and stereo cleanup to parent structuresCheminformatics & StructureCPU
- Reaction EnumerationEnumerate product libraries from reaction SMARTS or RXN files and reactant SMILES listsCheminformatics & StructureCPU
- Reaction Atom MapperAtom-map reaction SMILES and check element, charge, and stereochemistry balanceCheminformatics & StructureCPU
- Stereoisomer EnumeratorExpand unassigned stereocenters and E/Z double bonds into explicit stereoisomers with a parent-to-isomer auditCheminformatics & StructureCPU
- Metabolite EnumeratorPredict ranked phase I and phase II metabolite structures with parent and pathway provenanceCheminformatics & StructureCPU
- Small-Molecule Force-Field ParameterizerAssign OpenFF Sage force-field parameters and partial charges to small molecules as reusable, validated systemsCheminformatics & StructureCPU
- RMSD CalculatorCalculate the root-mean-square deviation (RMSD) of moleculesCheminformatics & StructureCPU
- PaDEL-DescriptorCalculate molecular descriptors and fingerprintsCheminformatics & StructureCPU
- RetrosynthesisPropose ranked one-step or short-route retrosynthetic disconnections and building blocks from target SMILESCheminformatics & StructureCPU
- ADMET PredictorPredict 41 ADMET endpoints (solubility, permeability, CYP, hERG, toxicity) from SMILES with pretrained Chemprop modelsCheminformatics & StructureCPU
- Scaffold AnalyzerInventory Bemis–Murcko scaffolds, frequencies, and one representative per scaffold from a SMILES libraryCheminformatics & StructureCPU
- Structure VisualizerInteractive 3D viewer for proteins, complexes, and small moleculesCheminformatics & StructureIn the app
- CanteraChemical kinetics, thermodynamics, and transport simulations for combustion and reacting flowsFluids & ThermodynamicsCPU
- VLE / FlashMulticomponent vapor–liquid phase equilibrium with cubic EOS and UNIFAC or NRTL activity modelsFluids & ThermodynamicsCPU
- VLE Thermodynamic Consistency CheckerAudit binary Txy or Pxy vapor–liquid equilibrium data with Gibbs–Duhem area, point, endpoint, and infinite-dilution testsFluids & ThermodynamicsCPU
- VLE Parameter RegressionFit binary NRTL interaction parameters to measured Txy or Pxy vapor–liquid equilibrium dataFluids & ThermodynamicsCPU
- Solid–Liquid Equilibrium / Eutectic DiagramBinary liquidus curves, eutectic point, and solubility versus temperature with ideal, NRTL, or UNIFAC activityFluids & ThermodynamicsCPU
- RMG Mechanism GeneratorGenerate Chemkin / Cantera reaction mechanisms with RMG-Py from species, T/P, and terminationFluids & ThermodynamicsCPU
- Mechanism ReductionReduce a detailed kinetic mechanism to a skeletal Cantera YAML with pyMARS DRGEP / DRG / PFA against ignition-delay and flame-speed targetsFluids & ThermodynamicsCPU
- PHREEQC Aqueous SpeciationAqueous speciation, titration, and mixing with USGS PHREEQC for electrolytes and mineral saturationFluids & ThermodynamicsCPU
- Group-Contribution PropertiesEstimate Joback and Crippen properties from SMILES for VLE, thermo, and Cantera workflowsFluids & ThermodynamicsCPU
- Hansen Solubility ParametersEstimate Hansen δD/δP/δH from SMILES and rank solvents by HSP distance, RED, and Flory–Huggins χFluids & ThermodynamicsCPU
- Kinetic Parameter FitterFit rate constants and Arrhenius parameters to concentration–time data and emit a Cantera YAML mechanismFluids & ThermodynamicsCPU
- Adsorption Isotherm AnalyzerFit Langmuir, Toth, and Sips isotherms, BET areas, isosteric heats, and IAST mixture uptakes to rank porous adsorbentsFluids & ThermodynamicsCPU
- Reaction Calorimetry & Thermal-Safety ModelSimulate batch or semi-batch reaction heat balances and screen thermal runaway with MTSR, adiabatic rise, and TMR_adFluids & ThermodynamicsCPU
- NASA / Cantera Species BuilderFit NASA-7 polynomials from a Cp(T) table or Joback properties and emit a Cantera YAML species fragmentFluids & ThermodynamicsCPU
- Transition-State-Theory Rate CalculatorCompute Eyring TST rate constants over a temperature grid from activation or species thermochemistry and fit Arrhenius parametersFluids & ThermodynamicsCPU
- Drug-likeness & Structural AlertsScore and filter molecules with Lipinski, Veber, QED, SA score, and PAINS/Brenk/NIH alertsCheminformatics & StructureCPU
- CoolPropOpen CoolProp / IAPWS real-fluid properties: steam tables, refrigerants, and two-phase Helmholtz EOSFluids & ThermodynamicsCPU
- Conformer Ensemble GeneratorGenerate an RDKit 3D conformer ensemble per molecule (energy window / RMSD prune)Cheminformatics & StructureCPU
- PySCF Electronic StructureHartree–Fock, DFT, TDDFT, optimization, frequencies, and charges with PySCF / GPU4PySCFQuantum ChemistryCPU or GPU