luoyunan / KDBNetLinks
Kinase–drug binding prediction with calibrated uncertainty quantification
☆23Updated last year
Alternatives and similar repositories for KDBNet
Users that are interested in KDBNet are comparing it to the libraries listed below
Sorting:
- ☆32Updated 2 years ago
- Fragment-based Molecular Expansion☆20Updated last year
- my own studied materials and scripts☆52Updated 4 months ago
- ☆37Updated 2 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- few-shot compound activity regression☆13Updated last year
- ☆37Updated 5 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆58Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- ☆28Updated 3 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆37Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- ☆77Updated last year
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆16Updated 9 months ago
- ☆49Updated last month
- ☆68Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- Reaction-Conditioned Virtual Screening of Enzymes☆36Updated 2 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆30Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- ☆35Updated last month
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- ☆44Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆46Updated 7 months ago
- ☆17Updated 2 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆39Updated last year