guaguabujianle / GIGNLinks
☆49Updated 2 years ago
Alternatives and similar repositories for GIGN
Users that are interested in GIGN are comparing it to the libraries listed below
Sorting:
- 3D_Molecular_Generation☆103Updated last year
- ☆70Updated 2 years ago
- ☆61Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆40Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- ☆110Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆99Updated 3 weeks ago
- MGA☆44Updated 4 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆66Updated 2 years ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- my own studied materials and scripts☆58Updated 2 months ago
- ☆58Updated 5 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- ☆80Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆56Updated last month
- ☆16Updated last year
- ☆21Updated last year
- ☆61Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago