Draw or paste a KSM structure, validate SMILES, inspect 2D/3D context, run property models, and compare an edited analog with the baseline.
What ChemrytKSM Does
ChemrytKSM is a scientist-first workspace for reviewing a proposed key starting material from molecular identity through route, supplier, analytical, regulatory, process-science, sustainability, integration, and DoE perspectives. It combines structure checks and ML-supported screening with editable scientific inputs so teams can organize evidence and decide what requires experimental confirmation.
Scout retrosynthetic entry points, review precedent and yield context, screen vendor information, and record sample-evaluation evidence.
Organize analytical, ICH Q11, impurity carry-over, process, sustainability, integration, and DoE assessments in one tabbed workspace.
Quick Workflow
- Open ChemrytKSM. The default example is 4-hydroxybenzoic acid; replace it when you are evaluating another KSM.
- Draw the molecule in the structure editor or paste its SMILES into the structure input, then enter a clear structure ID and name.
- Confirm the displayed structure, salt or charge state, stereochemistry, and tautomer. Resolve any red structure-validation error before prediction; review yellow warnings before interpreting results.
- Click `Analyze KSM` to open the result workspace for the current structure. Use `Run Prediction` when you need the ML property and safety screens.
- Review the `Structure` and `ML Predictions` tabs first. Check model applicability, confidence, reactive-site or impurity cues, and any metadata gap instead of treating every number as equally reliable.
- Use `Route Scouting` to define the API target, KSM entry role, and route count, then generate and compare route candidates and precedent evidence.
- Complete the `Vendor` and `Analytics` tabs with supplier identity, lot scale, CAS/IUPAC checks, sample purity, reactivity, assay, chiral, moisture, and thermal evidence.
- Use `Regulatory` and `Process Science` to draft the ICH Q11 designation rationale, model impurity carry-over, record CPP hypotheses, and review residual-solvent, elemental-impurity, stoichiometry, and EHS inputs.
- Use `Sustainability`, `Integrations`, and `DoE` for green-chemistry metrics, informatics hand-off previews, and an experimental matrix. Save or transfer the reviewed evidence through your controlled project workflow.
Main Areas
| Area | What to enter or review | When to use it |
|---|---|---|
| Structure | KSM ID, name, SMILES/editor structure, validation status, 2D/3D view, and live analog comparison. | Start here and verify identity before using any downstream result. |
| ML Predictions | Physicochemical, toxicity, reactivity, analytical-method, retrosynthesis-precedent, similar-KSM, and impurity-fate outputs. | Use for early screening; inspect confidence and applicability information. |
| Route Scouting | API target, KSM entry role, requested route count, route steps, yields, hazards, and precedent context. | Use to compare feasible synthetic entry strategies. |
| Vendor and Analytics | Supplier query, lot size, CAS/IUPAC identity, route transparency, assay, purity, chirality, moisture, and thermal evidence. | Use for supplier discussion, sample qualification, and specification planning. |
| Regulatory and Process Science | ICH Q11 criteria, step distance from API, impurity input and purge, CPPs, residual solvents, elemental impurities, stoichiometry, and EHS. | Use to build a reviewable scientific rationale—not a final filing conclusion. |
| Sustainability, Integrations, and DoE | Mass balance, atom economy, E-factor, solvent/reagent choices, batch/parser/API settings, factor levels, and observed responses. | Use to plan greener routes, data hand-offs, and confirmatory experiments. |
Good Practice
ChemrytKSM supports scientific screening and evidence organization. Confirm identity, specifications, impurity fate, process capability, supplier qualification, safety, and regulatory conclusions with validated analytical data, controlled experiments, current guidance, and authorized expert review.
Reference Used
This Tutorial page was prepared for the Chemryt industry tool: ChemrytKSM local source: ChemrytLabs/ChemrytIND/ChemrytKSM.