Fig. 4 | Scientific Reports

Fig. 4

From: STELLA provides a drug design framework enabling extensive fragment-level chemical space exploration and balanced multi-parameter optimization

Fig. 4

Visualization of the 300 top molecules generated at each iteration/epoch for (a) Abl1 and (b) p53 case studies. Each point represents a single molecule, with color intensity increasing according to iteration/epoch progression. Molecules generated by MolFinder, REINVENT 4, and STELLA are shown in green, red, and blue gradients, respectively. (c) The number of clusters identified using the Sphere Exclusion algorithm with a similarity threshold of 0.3, based on the 15,000 molecules generated over 50 iterations/epochs.

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