CMACH508 / KGDiffLinks
Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
☆35Updated last year
Alternatives and similar repositories for KGDiff
Users that are interested in KGDiff are comparing it to the libraries listed below
Sorting:
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- 3D_Molecular_Generation☆100Updated last year
- ☆58Updated 4 months ago
- ☆61Updated 2 years ago
- ☆15Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated 2 years ago
- Token-Mol 1.0:tokenized drug design with large language model☆57Updated this week
- ☆49Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- ☆15Updated 11 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆92Updated last month
- my own studied materials and scripts☆55Updated last month
- structure-based explanation methods☆28Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated this week
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆142Updated 4 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆17Updated 3 years ago
- ☆70Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 3 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆34Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last month
- ☆39Updated last year