Compares names, synonyms, identifiers, structures, and source rows for consistency.
Prerequisite: Load The Molecule From ChemrytIQ
Before opening ChemrytIQ-IRS, search the molecule in ChemrytIQ by SMILES, InChI, molecule name, or CAS number. Confirm the correct molecule on the ChemrytIQ page, then open the required Chemryt app from that same molecule context so the selected structure is loaded into the app automatically.
What It Does
ChemrytIQ-IRS supports identity resolution and source review around ChemrytIQ results. It compares source identifiers, highlights disagreements, retrieves known target summaries, and links bioactivity or structure evidence where available.
Flags source conflicts, stereochemistry warnings, and normalized identity differences.
Fetches known target and activity context from ChEMBL, RCSB, and related source data.
Quick Tutorial
- Run or open a ChemrytIQ result with multiple source records.
- Review the Identity Agreement panel for identifier and structure consistency.
- Inspect conflict warnings, stereo warnings, source-name disagreement, and normalized identifiers.
- Open the Known Target Summary to review bioactivity rows and target/source evidence.
- Use quick filters to focus on human targets, potency context, structural evidence, or related PDB entries.
- Treat unresolved conflicts as a cue to verify the molecule manually before sending it to prediction modules.
Main Areas
| Area | What to review | When to use it |
|---|---|---|
| Identity agreement | CAS, name, synonym, InChIKey, SMILES, stereochemistry, and source agreement. | Use when source records disagree. |
| Bioactivity | Targets, activities, ChEMBL rows, PDB structures, citations, and quick filters. | Use to understand known biological context. |
| Conflict handling | Warnings, source provenance, normalization notes, and record-level links. | Use before downstream modeling. |
ML Model / Computation Used
| Model or method | What it predicts | Implementation details |
|---|---|---|
| Identity and source-resolution rules | Identifier agreement, source conflicts, stereo warnings, and bioactivity context. | No deployed trained ML artifact was found for IRS. The module relies on source normalization, identifier comparison, structure reconciliation, and external/source evidence review. |
Good Practice
Resolve identity uncertainty before trusting predictions. A wrong salt, tautomer, stereoisomer, or source merge can invalidate downstream QSAR, docking, or toxicity interpretation.
Reference Used
This Tutorial page mirrors the ChemrytIQ reference module: ChemrytIQ-IRS.