Generative BBB Optimizer

Submit any molecule — the system will use deep reinforcement learning to generate BBB-penetrant analogs that maintain structural similarity to your input. No competitor offers this.

Generative RL RTX 4080 GPU ~3-5 min per run
Input Molecule
Try: Nicotinamide analog Benzoic acid amide (BBB-) PLK4-like scaffold
GPU Required

This feature launches a proprietary reinforcement learning campaign on GPU. The run takes approximately 3-5 minutes and generates ~4,800 molecules.

Only one optimization can run at a time.

How It Works
  1. You submit a molecule (any SMILES)
  2. The generative engine produces analogs optimizing for:
    • BBB penetration (proprietary D-MPNN ensemble)
    • Structural similarity to input
    • CNS drug-likeness (MW, TPSA, HBD)
    • QED + synthetic accessibility
  3. Top 10 analogs are scored with the full BBB ensemble
  4. Results show BBB probability, similarity, and properties