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. 2022 Aug 9;65(16):11322–11339. doi: 10.1021/acs.jmedchem.2c00897

Table 3. Mean Shape Properties Calculated for the Transformed Library and the 4-Oxo-2-butenamide Templates Compared to the Enamine Discovery Set30.

propertya this work templates Enamine Discovery Set
molecular flexibility 0.39 0.40 0.49
molecular complexity 0.79 0.59 0.78
shape index 0.57 0.70 0.57
drug-likeness 2.0 –0.086 2.9
a

Druglikeness calculated by summing the score value of drug-like fragments in the compound as compared to a database taken from marketed drugs.