ACE-KAIST / PIGNetLinks
PIGNet source code
☆51Updated 3 years ago
Alternatives and similar repositories for PIGNet
Users that are interested in PIGNet are comparing it to the libraries listed below
Sorting:
- graph generative model for molecule☆39Updated 5 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆64Updated 6 months ago
- ☆32Updated 3 years ago
- ☆41Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 4 months ago
- ☆79Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆58Updated 10 months ago
- Pose checks for 3D Structure-based Drug Design methods☆81Updated 7 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 3 months ago
- ☆55Updated 2 years ago
- ☆56Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆67Updated this week
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Diffusion model based protein-ligand flexible docking method☆105Updated 7 months ago
- ☆29Updated last year
- ☆125Updated 2 years ago
- ☆89Updated 2 years ago
- ☆37Updated 4 years ago
- ☆11Updated last year
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆46Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆66Updated 6 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 4 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆106Updated 2 years ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- ☆40Updated last year
- ☆67Updated 4 years ago
- source code for deppHop☆36Updated 2 years ago
- Trained caffe models☆89Updated last year