zaixizhang / DrugGPS_ICML23Links
Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
☆29Updated last year
Alternatives and similar repositories for DrugGPS_ICML23
Users that are interested in DrugGPS_ICML23 are comparing it to the libraries listed below
Sorting:
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- ☆41Updated last year
- 3D_Molecular_Generation☆91Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆67Updated this week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- ☆33Updated last month
- ☆17Updated 2 years ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆21Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- ☆22Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 4 months ago
- ☆32Updated 2 years ago
- ☆11Updated 7 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆64Updated 6 months ago
- ☆56Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆56Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 2 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- ☆55Updated last year
- ☆35Updated 2 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆55Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆66Updated 6 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆43Updated 9 months ago
- ☆18Updated 5 months ago