zaixizhang / DrugGPS_ICML23
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
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- ☆38Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- 3D_Molecular_Generation☆87Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated last week
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆19Updated last month
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆59Updated 10 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆63Updated 2 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- ☆58Updated last year
- ☆34Updated 3 weeks ago
- ☆56Updated 2 years ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- ☆27Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 10 months ago
- ☆16Updated 2 years ago
- ☆16Updated 4 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆54Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆10Updated 6 months ago
- ☆32Updated 5 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 7 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 4 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆41Updated 8 months ago