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:
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- Fragment-based Molecular Expansion☆20Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- ☆35Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- ☆32Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 2 months ago
- ☆45Updated 3 weeks ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆15Updated 6 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- few-shot compound activity regression☆13Updated 9 months ago
- ☆28Updated 2 years ago
- ☆33Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 4 months ago
- ☆22Updated 9 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆33Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year
- my own studied materials and scripts☆50Updated last month
- ☆35Updated 2 months ago
- ☆55Updated last year
- ☆20Updated 2 years ago
- Reaction-Conditioned Virtual Screening of Enzymes☆35Updated last month
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆41Updated last year
- ☆56Updated last year
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆18Updated last week
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆25Updated 2 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago