QiaoyuHu89 / DiffGuiLinks
☆32Updated last month
Alternatives and similar repositories for DiffGui
Users that are interested in DiffGui are comparing it to the libraries listed below
Sorting:
- A universal structure-directed lead optimization☆51Updated 6 months ago
- ☆69Updated last year
- ☆39Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆17Updated 2 years ago
- ☆58Updated last year
- ☆108Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 6 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- ☆22Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆80Updated last month
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆56Updated 2 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated last week
- 3D_Molecular_Generation☆100Updated 10 months ago
- ☆45Updated 2 years ago
- ☆46Updated 6 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 10 months ago
- ☆38Updated last year
- ☆28Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆20Updated 10 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- ☆27Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆100Updated last month
- ☆37Updated 2 years ago