Explore examples supplied by Molecular Assets. Each illustrates a historical ChemQuery workflow and the resulting data, viewed in DataWarrior or as a CSV file. Counts reflect the original demonstrations, not live totals.
Patent intelligence
Company A macrocyclic compounds in patents
Link patent information, chemical structures, targets and bioactivity with a single cross-database question.
PROMPTFind distinct Company A compounds that are macrocyclic with length larger than 8. Also show me the patent numbers and the associated targets and bioactivities of the compounds. Use the patent tables to find the compounds assigned to Company A.
RESULTS · VIEWED IN DATAWARRIOR- 395 distinct macrocyclic compounds with chain length >8
- Bioactivities
- Gene symbols
- Assays & values
Patent intelligence
Compounds disclosed in Company B patent claims
Examine claimed chemical structures and link them to patent publications and assignees.
PROMPTFind all of the compounds (SMILES) in the claims from the company Company B. Show only those where the InChIKeys are not blank.
RESULTS · ALL DOWNLOADED AND VIEWED IN DATAWARRIOR- All compounds found: 531,248
- # of distinct compounds: 32,288
- # of distinct patents WW: 12,245
- # of co-assignees: 871
Patent intelligence
Patent maintenance status at portfolio scale
Legal-status analysis becomes a structured portfolio query rather than manual patent review.
PROMPTShow the maintenance status of all US patents assigned to Company B.
RESULTS · VIEWED IN DATAWARRIOR- 9,036 maintenance fee records
- 946 expired (EXP)
- Fee code 551 (4th year): 342
- Fee code 552 (8th year): 259
- Fee code 553 (12th year): 1,405
- Fee code 185 (12th year): 83
Patent intelligence
Pesticide-related compounds in patent claims
Use patent text and chemical structures for targeted exploration and substructure analysis.
PROMPTFind distinct compounds in patents with “pesticide” in claims.
RESULTS · VIEWED IN DATAWARRIOR- 183,027 distinct compounds
- 40,155 compounds with F
- Perform nested structure/substructure searches for compounds with C-F
Patent intelligence
CPC analysis of patent claims
Combine patent classification with chemistry to profile a portfolio by technology area.
PROMPTFind compounds in the claims section of Company C patents with CPC A01N25, and return one row per distinct InChIKey with the associated SMILES, publication number, assignee and CPC code.
RESULTS · VIEWED IN DATAWARRIOR- 7,607 distinct compounds in claims
- CPC A01N 25/00: biocides, pest repellants or attractants, or plant growth regulators
Patent intelligence
Inventor-centered chemical patent search
Connect inventor and assignee records with structures extracted from patent claims.
PROMPTFind patents assigned to Company B with an inventor (name withheld). For these patents find compounds in claims. Collect the distinct assignee, inventor, InChIKey, and SMILES.
RESULTS · VIEWED IN DATAWARRIOR- 1,182 distinct compounds in claims
Biological activity
MDM2 compounds and assay values
Review compound structures alongside assay types, activity values, units and sources.
PROMPTFind compounds with assays and values for MDM2.
RESULTS · CSV FILE VIEWED IN DATAWARRIOR- 24,300 assays
- 6,618 distinct compounds
Clinical development
Compounds associated with clinical trials
Bring chemical structures together with trial identifiers, phases, indications and mechanisms.
PROMPTShow me the chemical structures (SMILES) for Company B compounds currently in clinical trials. Also show the related associated data.
RESULTS · VIEWED IN DATAWARRIOR- Found 17 clinical trials with NCT IDs & SMILES
- 6 in phase 1
- 4 in phase 1/2 or 1/3
- 6 in phase 2
- 1 in phase 4
- 5 active but not recruiting
- 10 active/recruiting
- 14 different targets
- 7 different indications
Drug market data
Find drug revenues and generic manufacturers
Join public spending data to generic and brand drug names.
PROMPTShow the top [N] drugs by total Medicare Part D spending in 2023, grouped by generic name, and include the associated brand names.
| Generic name | Brand names | Total spending (USD) |
|---|
| Apixaban | Eliquis | 15,219,812,294 |
| Lenalidomide | Lenalidomide, Revlimid | 6,383,483,491 |
| Budesonide/Formoterol Fumarate | Symbicort, Budesonide-Formoterol Fumarate | 6,317,375,402 |
| Dulaglutide | Trulicity | 6,225,291,668 |
| Empagliflozin | Jardiance | 5,851,720,782 |
| Rivaroxaban | Xarelto | 5,772,682,548 |
| Semaglutide | Ozempic, Rybelsus | 5,603,055,114 |
RESULTS · CSV FILE- A ranked list of drugs by total spending, with generic and brand names
- Top seven rows of the returned list shown above
Drug market data
Generic drugs, revenues, target class, and gene
Link drug spending to biology: targets, target classes, and gene symbols.
PROMPTFor all generic drugs, find their target class and gene symbol. List the generic name, the spending, target name, target class and gene symbol.
RESULTS · CSV FILE- 511 distinct generic drugs
- Spending linked to each drug’s targets, target classes, and gene symbols
Consumer products
Consumer-product ingredient intelligence
Explore ingredient-to-product and manufacturer relationships with searchable chemical identifiers.
PROMPTProvide a list of all known consumer product ingredients, for example toothpaste, deodorant, mouthwash and fragrances. Include SMILES, InChIKeys, product types and manufacturers.
RESULTS · 2,188,990 ROWS- 12,781 distinct ingredient names — consumer-product ingredient name
- 7,282 distinct CIDs — PubChem compound identifiers
- 8,934 distinct SMILES — chemical structure in SMILES notation
- 8,720 distinct InChIKeys — standardized chemical structure identifiers
- 240 distinct product types — type of consumer products
- 2,362 distinct manufacturers — product manufacturers or organizations
- 272,930 distinct product titles — product names/titles
- puc_general_category — broad consumer-product category
- puc_product_family — product-family classification
Consumer products
Commercially available mouthwash
Consumer-product data linked to chemistry, structures, and identifiers.
PROMPTFind all commercially available mouthwash, their manufacturers, and ingredients.
RESULTS · VIEWED IN DATAWARRIOR- 5,045 results
- 337 distinct products
- 196 distinct ingredients
- 120 distinct InChIKeys
- 48 distinct manufacturers
Consumer products
Who uses a given ingredient?
Start from a single ingredient and find the organizations and products that use it.
PROMPTHow many distinct organizations use 1,8-cineol and what are their products?
RESULTS · VIEWED IN DATAWARRIOR- 5 distinct companies
- 38 distinct products
Illustrative historical results. Dataset coverage, access rights, and query results may change. Company names in examples identify search subjects, not endorsements or customers.