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
- 3D_Molecular_Generation☆86Updated 4 months ago
- ☆32Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆63Updated 11 months ago
- ☆33Updated this week
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆41Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- ☆52Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆38Updated last week
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated 3 weeks ago
- ☆57Updated last year
- ☆22Updated last year
- ☆52Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- ☆23Updated 6 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆57Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆39Updated last year
- ☆28Updated 2 years ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 6 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆17Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆29Updated 3 weeks ago
- ☆24Updated 2 years ago
- Fragment-based Molecular Expansion☆20Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- ☆15Updated 2 years ago
- ☆55Updated last year