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Fig. 6 | Journal of Cheminformatics

Fig. 6

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

Fig. 6

An overview of the distribution of generated molecules on chemical space The t-SNE plot of the top-1000 molecules generated by MolFinder (yellow), MolFinder-local (green), MolDQN (red), and ReLeaSE (purple). For comparison, initial/seed molecules from ZINC15 (blue) are illustrated together. The sizes of circles are proportional to the molecules’ \(S_{\text {mQED}}\) values. The best molecule generated by each method is emphasized with black border lines

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Journal of Cheminformatics

ISSN: 1758-2946

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