Analogues of Approved Drugs Library

Approved Drug Analog Library

The library contains 1400 compounds that are structurally similar to the commercially available drugs approved by national regulatory bodies, mainly the FDA, EMA, and PMDA. Those compounds are intended for use in drug repositioning or as a starting point for the development of drug candidates with improved PK-PD properties. 

The key steps of library developmen strategyt:
-    Data Mining in public databases, such as PubChem, with more than 100 structurally diverse drugs selected
-    Search for compounds similar to approved drugs in the stock database (1.6M compounds) using Tanimoto (Ti) similarity scoring:
-    Circular Fingerprints: ECFP4 (RDkit implementation)
-    Mol2Vec representation
-    Compounds with a Ti-similarity greater than 0.6 with approved drugs selected
-    Structural diversity picking (Hierarchical clustering; Min-Max algorithm; Dice Similarity / ECFP4)

The database comprises a selection of small molecules pertinent to various therapeutic areas, detailed as follows:
Antiviral Agents: 111 compounds
Analgesics (Pain Relievers): 90 compounds
Allergy Medications: 89 compounds
Agents for Duchenne Muscular Dystrophy: 75 compounds
Immunosuppressants: 68 compounds
Parkinson's Disease Therapeutics: 46 compounds
Antibiotics: 45 compounds
Diabetes Management Drugs: 30 compounds

This library features a collection of analogs to registered pharmaceuticals, including:
Chlorcyclizine (78 compounds)
Daclatasvir (77 compounds)
Ataluren (75 compounds)
Istradefylline (43 compounds)
Nitazoxanide (38 compounds)
Nateglinide (27 compounds)
Cloperastine (20 compounds)
Sulfamethizole (19 compounds)