Journal of Cheminformatics

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)	P_scaffolds (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

^aP_scaffolds represents the fraction of distinct scaffolds.
^bThe fraction of novel scaffolds was calculated by comparison with scaffolds that are contained in the training dataset

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ISSN: 1758-2946

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