OdinZhang / ResGenLinks
3D_Molecular_Generation
☆103Updated last year
Alternatives and similar repositories for ResGen
Users that are interested in ResGen are comparing it to the libraries listed below
Sorting:
- ☆129Updated last year
- ☆58Updated 5 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆40Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- ☆48Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆70Updated 2 years ago
- ☆61Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆67Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆111Updated 2 years ago
- my own studied materials and scripts☆58Updated 2 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆100Updated this week
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆106Updated 4 months ago
- A universal structure-directed lead optimization☆63Updated 9 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆144Updated 5 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- Token-Mol 1.0:tokenized drug design with large language model☆60Updated 3 weeks ago
- ☆61Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆57Updated 2 months ago