Analogues of Approved Drugs Library

Analogues of Approved Drugs Library Analogues of Approved Drugs Library Analogues of Approved Drugs Library Analogues of Approved Drugs Library Analogues of Approved Drugs Library
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Desirable size of the custom library selection:
Amount:
Mg
  • Mg
  • uMol
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The library contains 1400 compounds that seems to be analogues of approved drugs.

The base small molecules related to following Therapeutic area:
Antiviral (111 compounds)
Pain relievers (90 compounds)
Allergy medications (89 compounds)
Duchenne Muscular Dystrophy (75 compounds)
Immunosuppressants (68 compounds)
Parkinson's Disease (46 compounds)
Antibiotic (45 compounds)
Diabetes (30 compounds)

The library offers analogs to following registered drugs:
Chlorcyclizine (78 compounds)
Daclatasvir (77 compounds)
Ataluren (75 compounds)
Istradefylline (43 compounds)
Nitazoxanide (38 compounds)
Nateglinide (27 compounds)
Cloperastine (20 compounds)
Sulfamethizole (19 compounds)

Analogues of known drugs (approved by FDA, EMA, PMDA) could be used for Drug Repositioning and as starting point for the development of compounds with improved properties (PK/PD).

Key steps of the library design:
- Data Mining – public databases: PubChem, etc. – more than 100 drugs were selected
- Search for compounds similar to approved drugs in the Stock (1.6M compounds) – Tanimoto (Ti) similarity using:
- Circular Fingerprints: ECFP4 (RDkit implementation)
- Mol2Vec representation
- Compounds with a Ti-similarity to the approved drug greater than 0.6 were selected
- Structural diversity picking (Hierarchical clustering; Min-Max algorithm; Dice Similarity / ECFP4)















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