JoeVonDahab/similar_fda_drug

FDA Similar Drug - Pharmaceutical Similarity Search 💊

A powerful tool for finding similar FDA-approved drugs using ECFP6 fingerprints and Mol2Vec semantic embeddings.

🚀 Features

• —ECFP6 Structural Similarity: Find drugs with similar chemical structures
• —Combined Search: Blend structural and semantic approaches for comprehensive results
• —Interactive Interface: User-friendly web interface with drug visualization
• —Export Results: Download search results as CSV
• —FDA Database: Search within FDA-approved pharmaceutical compounds

🧬 How to Use

1. 1.Enter a SMILES string for your query molecule
2. 2.Choose search method:
3. 3.ECFP6: Structural similarity
4. 4.Combined: Best of both methods (ECFP6 + Mol2Vec)
5. 5.Set number of results (1-50)
6. 6.Click Search to find similar drugs
7. 7.View results with molecular structures and similarity scores
8. 8.Download CSV of results for further analysis

📋 Example Molecules

Try these example SMILES:

• —Ethanol: CCO
• —Aspirin: CC(=O)OC1=CC=CC=C1C(=O)O
• —Caffeine: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
• —Glucose: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O

⚙️ Technical Details

• —Database: Pre-indexed FDA pharmaceutical library
• —Search Engine: FAISS for efficient similarity search
• —Visualization: RDKit molecular structure rendering
• —Performance: <1 second search time for most queries

👨‍🔬 Author

Youssef Abo-Dahab. Pharm.D. M.S. Candidate, AICD3 Program Zhao Lab, UCSF

Built with ❤️ using RDKit, FAISS, Mol2Vec, and Streamlit