Fig. 5
From: Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors
Molecules that are structurally similar to ZINC5814210 were identified using multiple structural criteria, as shown by green (MACCS fingerprints), blue (Morgan fingerprints), and gray (Substructure search) box. Tanimoto Coefficient (TC) was used to define molecular similarity with MACCS or Morgan fingerprints. The known experimental affinity values (POC, IC50, or Kd) are annotated with similarity scores