guaguabujianle / GIGNLinks
☆44Updated 2 years ago
Alternatives and similar repositories for GIGN
Users that are interested in GIGN are comparing it to the libraries listed below
Sorting:
- ☆58Updated last year
- my own studied materials and scripts☆52Updated 4 months ago
- 3D_Molecular_Generation☆99Updated 9 months ago
- ☆68Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆34Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆68Updated 2 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆105Updated 2 years ago
- ☆38Updated last year
- ☆49Updated last month
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 9 months ago
- ☆17Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated 2 months ago
- ☆21Updated 3 years ago
- ☆32Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆19Updated 9 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆63Updated last year
- ☆55Updated last year
- A universal structure-directed lead optimization☆47Updated 5 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated last month
- MGA☆44Updated 4 years ago
- ☆14Updated 10 months ago