OdinZhang / SurfGenLinks
SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation
☆70Updated last year
Alternatives and similar repositories for SurfGen
Users that are interested in SurfGen are comparing it to the libraries listed below
Sorting:
- 3D_Molecular_Generation☆103Updated last year
- ☆58Updated 5 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- ☆111Updated 2 years ago
- ☆61Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆48Updated 2 years ago
- ☆129Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆104Updated 4 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆34Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- my own studied materials and scripts☆58Updated 2 months ago
- ☆40Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆74Updated last month
- A universal structure-directed lead optimization☆63Updated 9 months ago
- ☆70Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆16Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆100Updated 3 weeks ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆78Updated last year
- ☆57Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆22Updated 4 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆79Updated last year