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Table 3 A comparison of uniqueness and novelty of generated molecules and their scaffolds

From: MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

Method Unique Novel (M) Scaffolds (N) Pscaffolds (N/M)a Novel scaffold %b
ZINC 1000 956 0.956
MolFinder 1000 1000 860 0.860 99.2
MolFinder-local 1000 1000 828 0.828 98.6
MolDQN 1000 997 880 0.883 96.1
ReLeaSE 967 967 213 0.220 92.0
  1. aPscaffolds represents the fraction of distinct scaffolds.
  2. bThe fraction of novel scaffolds was calculated by comparison with scaffolds that are contained in the training dataset