ZhiGroup / FDA
Folding-Docking-Affinity framework for protein-ligand affinity prediction
☆17Updated last week
Alternatives and similar repositories for FDA:
Users that are interested in FDA are comparing it to the libraries listed below
- ☆27Updated this week
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆23Updated last week
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Fragment-based Molecular Expansion☆20Updated last year
- ☆23Updated 8 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆16Updated 3 weeks ago
- ☆34Updated 11 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆32Updated 4 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- BioLiP2 database curation and web interface☆23Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- ☆31Updated last year
- A universal structure-directed lead optimization☆32Updated this week
- Benchmarking code accompanying the release of `bioemu`☆18Updated last month
- Modelling protein conformational landscape with Alphafold☆45Updated 2 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆33Updated 5 months ago
- ☆22Updated 7 months ago
- ☆38Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 10 months ago
- Implementation for SuperWater☆26Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- ☆32Updated 11 months ago
- ☆20Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last week
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆17Updated 2 months ago
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆11Updated 9 months ago
- ☆32Updated 2 years ago