drug-discovery

Fetch molecular weight, XLogP, hydrogen bond donors, and acceptors from the PubChem PUG REST API, then compare against thresholds of MW ≤ 500, LogP ≤ 5, HBD ≤ 5, and HBA ≤ 10. The included ro5_screen.py script batch-screens multiple compounds against Ro5 and Veber rules.

Query the ChEMBL target search endpoint with a target name like EGFR to get a ChEMBL ID, then request activities filtered by pchembl_value for that target. The chembl_target.py script automates this and lists top active molecules ranked by pChEMBL.

No, ChEMBL, PubChem, OpenFDA, and OpenTargets APIs used here are free and public with no authentication required. ChEMBL does apply rate limits, so add a short sleep between batch requests.

Search the OpenFDA drug label endpoint with the drug_interactions field for the compound name to retrieve interaction text from FDA labels. You can also query the drug event endpoint to see the most frequently reported adverse reactions.

OpenFDA adverse event reports reflect submitted reports, not proven causation, and counts can be biased by reporting behavior. Use them as safety signals for research context, and consult a licensed pharmacist or physician for clinical decisions.