OdinZhang / SurfGenLinks
SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
☆70Updated 10 months ago
Alternatives and similar repositories for SurfGen
Users that are interested in SurfGen are comparing it to the libraries listed below
Sorting:
- 3D_Molecular_Generation☆100Updated 10 months ago
- ☆55Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- my own studied materials and scripts☆54Updated 5 months ago
- ☆108Updated 2 years ago
- ☆58Updated last year
- ☆124Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆34Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆100Updated last month
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆82Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆47Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆69Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated 2 weeks ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- ☆32Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- ☆78Updated last year
- ☆38Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆27Updated last year
- A universal structure-directed lead optimization☆53Updated 6 months ago
- Token-Mol 1.0:tokenized drug design with large language model☆54Updated 4 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year