luoyunan / KDBNet
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
- ☆54Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆29Updated 10 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆18Updated 2 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- BioLiP2 database curation and web interface☆23Updated last week
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆31Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- ☆38Updated last year
- ☆15Updated 2 years ago
- ☆31Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 3 months ago
- ☆32Updated last year
- ☆29Updated 3 months ago
- few-shot compound activity regression☆13Updated 6 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated last month
- ☆39Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- my own studied materials and scripts☆44Updated 3 months ago
- ☆49Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆26Updated 7 months ago
- ☆28Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 9 months ago
- Implementation for SuperWater☆26Updated this week
- Reaction-Conditioned Virtual Screening of Enzymes☆27Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆48Updated last month