ChemSpace tracker - Tracking structure(s)

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 Fragment-like ChEMBL vs Fragment-like ZINC

 ChEMBL
 ZINC

 Molecular weight
 Predicted Log of partition coefficient (LogP)
 Number of rotatable bonds
 Number of rings
 Number of H-bond donors
 Number of H-bond acceptors
 Topological polar surface area
 Aromatization degree (C(Ar) fraction)
 Predicted Log of solubility (LogS)
 Saturation degree (fSP3)
 Fraction of heteroatoms
 Synthetic accessibility score
 Number of chiral centers
 Stereogenic molecular complexity
 Number of heterocycles
 Number of Halogen atoms
 Quantitative estimate of drug-likeness (QED) score

 Molecular weight
 Predicted Log of partition coefficient (LogP)
 Number of rotatable bonds
 Number of rings
 Number of H-bond donors
 Number of H-bond acceptors
 Topological polar surface area
 Aromatization degree (C(Ar) fraction)
 Predicted Log of solubility (LogS)
 Saturation degree (fSP3)
 Fraction of heteroatoms
 Synthetic accessibility score
 Number of chiral centers
 Stereogenic molecular complexity
 Number of heterocycles
 Number of Halogen atoms
 Quantitative estimate of drug-likeness (QED) score



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