Suttain Research
Find a target. Predict binding. Calculate the molecule.
Three connected tools for drug discovery and computational chemistry. Drug Design finds targets and candidates, Binding & ADME predicts how they bind and behave, and Atomistic Simulation runs quantum chemistry on the molecules worth the effort. Every result says which engine produced it and how far to trust it.
Three tools / One pipeline
From a target to a calculated molecule
Each tool answers one question and passes its result to the next. Start anywhere: a target, a list of molecules, or a single structure. Select a tool to see what goes in, what comes out, and where it leads.
Atomistic Simulation can also send a molecule back to Binding & ADME.
Step 01 · Discover
Drug Design
Search biological targets in RCSB PDB, ChEMBL and UniProt, screen candidate molecules against known ligands, and keep a private shortlist.
You provide
- Target name, gene or UniProt / PDB ID
- Library and screening method
You get
- Live target records
- Ranked candidates with SMILES and descriptors
- Private shortlist (CSV export)
Connects to
How to read results
Live database records. Candidate ranks are similarity-based screening, not binding affinity.
Research tools
Open a tool
Drug Design
Search biological targets in RCSB PDB, ChEMBL and UniProt, screen candidate molecules against known ligands, and keep a private shortlist.
Live database records. Candidate ranks are similarity-based screening, not binding affinity.
Open Drug DesignBinding & ADME
Predict protein–ligand complex structure and binding affinity, and ADME properties for up to 128 molecules, on hosted engines. Suttain recommends the engine for your goal and falls back if one is unavailable.
Computed by the engine. Machine-learning predictions, not experimental measurements.
Open Binding & ADMEAtomistic Simulation
Run small-molecule quantum chemistry on Rowan (geometry, energies, frequencies and more), or prepare input files for ORCA, Gaussian, GROMACS, OpenMM and CP2K.
Hosted runs are computed. Input files are prepared for you to run elsewhere.
Open Atomistic SimulationAll three tools / Step by step
From a molecular question to a reviewed next step
The same five stages apply whichever tool you use. Define inputs, review the setup, and check limitations. Select a step to see the evidence and researcher decisions involved.
Step 01 / You initiate
Research trigger
- What happens
- Choose the tool that matches your question: Drug Design to find a target and candidates, Binding & ADME to predict affinity and drug-likeness, or Atomistic Simulation for quantum chemistry on a molecule.
- Stage output
- A defined research task with explicit conditions.
- Your role
- You set the scope and decide when to request preparation.
- Evidence trail
- Retain your research question and initial configuration as the starting context.
Check before proceeding. A clear question does not guarantee a suitable method. Check that the selected workflow fits your system.
Workflow guide, not live execution status. Hosted runs (Binding & ADME, Rowan in Atomistic Simulation) compute results; prepared input files do not. Final findings require researcher validation.
Scientific context for simulation and design
Live integrations Suttain queries during Atomistic Simulation and Drug Design. Figures are the providers' published totals.
PubChem
119M+NCBI / NIH · compounds
Compound identity, properties, GHS hazard classifications and safety data.
322M+ substances
Source: PubChem 2025 update
ChEMBL
2.9M+EMBL-EBI · compounds
Bioactivity, drug and molecular target data.
24.5M+ bioactivities · 18.5k targets
Source: ChEMBL 37, May 2026
RCSB PDB
261k+Protein Data Bank · experimental structures
3D structures of proteins and nucleic acids.
Source: October 2026
UniProt
150M+UniProt Consortium · protein entries
Protein sequences and functional annotation for targets.
575k+ reviewed (Swiss-Prot)
Source: October 2026
AlphaFold DB
200M+EMBL-EBI / Google DeepMind · predicted structures
Predicted protein structures with per-residue confidence.
Source: AlphaFold DB
ChEBI
EMBL-EBI
Curated dictionary of biologically relevant small molecules.
Methods and limitations in view
Every result names the engine or database it came from. Screening ranks, prepared input files and engine-computed predictions are labelled differently, so you always know what was actually calculated.
Research context you can retain
Keep available inputs, references, and exports with your work. Review original sources and validate findings before sharing or publishing.
Three connected tools
Drug Design finds candidates, Binding & ADME predicts how they bind and behave, and Atomistic Simulation calculates them in detail. Results carry over from one tool to the next.
A clear reference for research workflows.
See every engine, method and database behind your results: what runs on hosted compute, what prepares files for local execution, and how to cite it.
Open the referenceIn the documentation
Engine reference
Supported methods, tasks and requirements
Data services
Databases queried and their coverage
Software citations
Provider attribution and source references