Fig. 6 | Scientific Reports

Fig. 6

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

Fig. 6

Schematic illustration of the core assignment process in the MCS-based crossover and the conversion of a molecule to a fragment-level graph. At the atom level, atoms identified as part of the MCS in two sampled parent molecules are designated as core atoms and are protected from modifications during the crossover operation. In the fragment-level representation, each node (fragment) is annotated with two properties—Nearest MCS Atom Index and Distance from Core—which guide the crossover operation.

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