Molecular Generation
10 briefings
- MD/ML hybrid predicts koff within 3-fold error on 70 fragment-like ligands
- RL-GA Balances Drug Properties; AI Blockers Cut Rat Pain; 80 % Linkers Pass
- RL-guided diffusion docks unseen pockets at 11.5%; XAI spots key ligand atoms
- QM-AI Nails Halogen-π Energies <0.5 kJ/mol, Residue by Residue
- Diff-Shape keeps 3D shape for KRAS/EGFR; BRADSHAW yields ERAP1 tools in 4 AI rounds
- Diffusion model hits sub-Å RMSD on NCAA cyclic peptide 3-D conformers
- Template RL + LLM Pruning Boosts Synthesizable Lead Discovery
- Diffusion captures pocket motion; RL boosts syn. hit rate 6×
- Quantum-informed hops yield sub-μM natural-product α-glucosidase hits
- AI yields sub-µM CDK16 hits & AR PROTACs active in CRPC mice