Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS
banner(“[2/9] BIOACTIVITY MINING (ChEMBL activities -> pIC50)”) def pull_activities(tid, cap): url, rows = f”{BASE}/activity”, [] params = {“target_chembl_id”: tid, “standard_type”: “IC50”, “pchembl_value__isnull”: “false”, “limit”: 1000, “format”: “json”} js = http_json(url, params) pages = 0 while js and pages < 60: rows.extend(js.get(“activities”, [])) pages += 1 if len(rows) >= cap: break nxt = js.get(“page_meta”, {}).get(“next”) if…
