OdinZhang / AI-Physics-DrugDiscoveryLinks
my own studied materials and scripts
☆55Updated last month
Alternatives and similar repositories for AI-Physics-DrugDiscovery
Users that are interested in AI-Physics-DrugDiscovery are comparing it to the libraries listed below
Sorting:
- ☆79Updated last year
- 3D_Molecular_Generation☆100Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated last year
- ☆61Updated 2 years ago
- ☆39Updated last year
- ☆49Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆40Updated 4 months ago
- ☆58Updated 4 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆32Updated 2 years ago
- ☆129Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 4 months ago
- A universal structure-directed lead optimization☆62Updated 8 months ago
- ☆70Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated this week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆55Updated last month
- Token-Mol 1.0:tokenized drug design with large language model☆57Updated last week
- List of papers about Peptide research using Deep Learning☆31Updated last month
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆92Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆44Updated 5 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆110Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year