| optimol | Train structure-based and ligand-based deep learning models for predicting potency, ADMET, and other molecular properties. |
| pQSAR | Massively multitask stacked model for predicting activity of thousands of biological assays. |
| REINVENT4 | AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization. |
| drugppt | A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins |
| prankweb | Web application for protein-ligand binding sites analysis and visualization |
| bioemu | Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning |