zhenglz / OnionNet-SFCT
Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
☆26Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for OnionNet-SFCT
- ☆30Updated 7 months ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated 11 months ago
- ☆31Updated 7 months ago
- ☆32Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- ☆22Updated 2 weeks ago
- ☆12Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- scripts to find PBD structures for cancer driver proteins☆29Updated 8 months ago
- ☆26Updated 7 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆20Updated 4 months ago
- ☆21Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆29Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 11 months ago
- ☆18Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆24Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆22Updated 3 years ago
- ☆29Updated 2 years ago
- Python package to facilitate the use of popular docking software☆15Updated last year
- Modelling protein conformational landscape with Alphafold☆34Updated last month
- Integrative modeling of PROTAC-mediated ternary complex☆23Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago