Molecule evolution design

Evolve small-molecule ligand structure across generations to improve protein binding affinity

Rapid de novo design ideation when you need creative lead modifications scored across 3+ generations, not production docking.

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• · Python 3.10+
• · mock docking scorer
• · LLM for chemist prompts

• · Target protein accessible
• · SMILES manipulation library available

• · Mock docking unreliable → arbitrary direction
• · LLM suggests invalid SMILES → scoring fails

• · Iterative SMILES generation
• · LLM chemist role
• · Mock scoring (transparency noted)