Chemryt - From structure to insight
Search by name, CAS number, SMILES, InChI, or InChIKey - results grouped by source
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- ✓PubChem Compounds, properties, 3D structures
- ✓ChEMBL Bioactivity, ADME, drug-likeness
- ✓Europe PMC Peer-reviewed literature
- ✓BindingDB Binding affinities, Ki/Kd/ICℹ₀
- ✓RCSB PDB Protein crystal structures
- ✓DrugBank Drug approvals, targets, interactions
- ✓TOXNET GHS hazards, LD50, HSDB, exposure limits
- ✓Tox21 qHTS panel — nuclear receptor & stress response pathways
- ✓ChemRxiv Chemistry preprints — latest research before peer review
- ✓Semantic Scholar AI-powered literature — TLDR summaries, citations, open access
- ✓Materials Project Crystal structures, band gaps, formation energies, stability
- ✓UniChem Cross-database IDs — ChEBI, HMDB, KEGG, ZINC, PharmGKB & 35+ more
- ✓ChEBI Biological roles, chemical ontology & curated definitions
- ✓OpenFDA FDA approval status, labeling, FAERS adverse events
- ✓GtoPdb Curated pharmacology, approval year, WHO Essential, INN
- ✓HMDB Human metabolome IDs linked to Guide to Pharmacology ligands
- ✓KEGG Pathway, enzyme and drug IDs linked to Guide to Pharmacology
- ✓RxNorm Normalized RXCUI, ATC, DrugBank and source vocabulary links to pharmacology
- ✓SwissADME ADME, drug-likeness, CYP inhibition, BOILED-Egg inputs
- ✓pkCSM Graph-signature ADMET predictions across absorption, metabolism & toxicity
- ✓PharmGKB Pharmacogenomic guidelines, clinical annotations & drug label evidence
Structure Search
Draw a molecule then click Search by Structure
Structure query
Draw or load a molecule in 2D to preview it in 3D.
Tip: SMILES is extracted automatically and sent to all selected databases.
Compute Molecule Properties Instantly
Enter any molecule identifier to retrieve properties, bioactivity data, literature, crystal structures, and more - all in one search.
Search by format:
Try a common medicine:
Identity
Search a molecule to review cross-source identity confidence and experimental activity context.
- Source agreement for names, SMILES, formula, weight, InChIKey, salts, and stereochemistry
- Bioactivity summaries from connected assay sources when available
- Related ligand-containing PDB structures and conflict review notes
Cross-Source Conflict Resolver
Identity Agreement
ChemrytIQ compares source identity fields and highlights possible salt, stereochemistry, or parent-compound differences. This is decision support, not a regulatory identity confirmation.
Insufficient source identity data to compare.
Bioactivity Intelligence
Known Target Summary
No experimental bioactivity data found from connected sources.
Pharmacophore Match Studio
Search a molecule to translate its structure into interaction features for target-fit review.
- 2D and 3D pharmacophore maps
- Donor, acceptor, aromatic, hydrophobe, charge, and metal-binding features
- Reference overlay and activity-cliff explanation once a molecule is available
Multi-Criteria Compound Prioritization
Search a molecule and select Similar Structures to rank candidates with weighted medicinal chemistry criteria.
- Drug-likeness, safety, solubility, potency, novelty, and synthesis scoring
- Go, Watch, No-Go, and Needs Data triage labels
- Pareto tradeoffs, sensitivity checks, and what-if weighting
ChemrytIQ-ToxPred
Search a molecule to estimate early toxicity and ADMET-liability signals from descriptors and structural alerts.
- Ames mutagenicity and acute toxicity risk triage
- hERG, hepatotoxicity, CYP, BBB, GI, P-gp, solubility, PPB, and metabolism checks
- Descriptor XAI, uncertainty, decision gates, and design levers
- Experimental tox context from connected sources when available
ChemrytIQ-QSAR
Search a molecule to review ONNX-ready QSAR endpoints, applicability-domain requirements, and model deployment status.
- Browser-side ONNX model pack for production QSAR endpoints
- Deterministic PAINS/BRENK-style triage for reactive, redox, chelating, and assay-interference motifs
- Endpoint-wise confidence, applicability domain, and limitations before any prediction is shown
- Production inference will require exact RDKit.js feature parity with the 2058-feature training schema
ChemrytIQ-DeNovo
AI-assisted medicinal chemistry design
Generate and prioritize analog ideas from the current ChemrytIQ molecule using transparent rules, property checks, ONNX analog-priority ranking, and downstream QSAR/toxicity scoring.
Input
No molecule loaded
Starting molecule
DeNovo workflow:
Generate rule-based analogs, bioisostere replacements, and scaffold-hop ideas, then prioritize candidates with property filters, toxicity alerts, QSAR context, and ML analog ranking.
Structure
Parent preview
Load a molecule to render its 2D structure.
Objective
Design goal
Parent Profile
Awaiting structure
Starting molecule summary
No parent molecule has been analyzed yet.
Analog Workspace
Generated analogs
Sort and ranking controls
| Structure | Analog | Transformation | Filters / alerts | Scores | Delta | Overall |
|---|---|---|---|---|---|---|
| Generate analogs to populate rule-based candidates with Phase 3 medicinal chemistry filters. | ||||||
ChemrytIQ-AEM
Search a molecule to open it in 3D and run approximate browser-side geometry minimization.
- 3D structure preview from ChemrytIQ molecule state
- Approximate force-field cleanup in a Web Worker
- Single 3D geometry view with energy terms, limitations, and export
ChemRyt Pro
AI
C
Hello! I'm ChemRyt Pro, your expert chemistry research assistant.
Give me any molecule identifier — CAS number, IUPAC name, common name, SMILES, InChI, or InChIKey — and I'll retrieve comprehensive data including database links, literature, properties, spectra, and suppliers.
Try: aspirin, 50-00-0, or CC(=O)Oc1ccccc1C(=O)O
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