Drug Discovery
Drug Discovery (Small Molecules)
Active learning & Bayesian optimization
combine generation, prediction, and experimental synthesis/assay in iterative cycles. Used by Recursion, Insitro, Iambic, Schrödinger, Isomorphic Labs (DeepMind spinout).
Cofolding & binding prediction
predict the bound complex from sequence + ligand SMILES. Headline improvement: no need for a crystal structure of the apo target.
weights publicly released.
predict the bound complex from sequence + ligand SMILES. Headline improvement: no need for a crystal structure of the apo target.
docking via diffusion / equivariant networks; replacing classical docking in many workflows.
docking via diffusion / equivariant networks; replacing classical docking in many workflows.
predict the bound complex from sequence + ligand SMILES. Headline improvement: no need for a crystal structure of the apo target.
docking via diffusion / equivariant networks; replacing classical docking in many workflows.
Generative chemistry
newer, often better than diffusion.
generate small molecules conditioned on a binding pocket.
widely used in industry.
newer, often better than diffusion.
Property & ADMET prediction
GNN/transformer property predictors.
GNN/transformer property predictors.
GNN/transformer property predictors.
standardized benchmark suite.
GNN/transformer property predictors.