CMACH508 / KGDiffLinks
Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
☆35Updated 2 years ago
Alternatives and similar repositories for KGDiff
Users that are interested in KGDiff are comparing it to the libraries listed below
Sorting:
- 3D_Molecular_Generation☆105Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆16Updated last year
- ☆61Updated 6 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- ☆60Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆48Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆107Updated last week
- Token-Mol 1.0:tokenized drug design with large language model☆61Updated last month
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆71Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- ☆17Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆86Updated this week
- structure-based explanation methods☆29Updated last year
- ☆40Updated last year
- ☆32Updated last year
- ☆63Updated 2 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆75Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆16Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Updated 3 months ago
- ☆32Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆47Updated 2 months ago