When to Trigger
Activate this skill when the user mentions:
- Drug target identification, druggability assessment
- Virtual screening, molecular docking, pharmacophore
- ADMET (absorption, distribution, metabolism, excretion, toxicity)
- Lead optimization, SAR (structure-activity relationship)
- Pharmacokinetics (PK), pharmacodynamics (PD), PK/PD modeling
- Drug repurposing, off-label, drug-disease associations
- SMILES, InChI, compound libraries, chemical fingerprints
- IC50, EC50, Ki, dose-response curves
Step-by-Step Methodology
- Target identification and validation - Identify therapeutic target from literature, GWAS hits, or omics data. Assess druggability using Open Targets, DGIdb, or structural pocket analysis. Confirm target-disease association strength.
- Compound sourcing - Search ChEMBL, PubChem, ZINC, or DrugBank for known active compounds. For novel scaffolds, consider de novo design tools (REINVENT, MolGPT).
- Virtual screening - Structure-based: dock compound library against target (AutoDock Vina, Glide). Ligand-based: use pharmacophore models or molecular fingerprint similarity. Filter by drug-likeness (Lipinski Ro5, Veber rules).