zhenglz / dockingMLLinks
A package for MD, Docking and Machine learning drug discovery pipeline
☆44Updated 5 years ago
Alternatives and similar repositories for dockingML
Users that are interested in dockingML are comparing it to the libraries listed below
Sorting:
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- An open-source library for the analysis of protein interactions.☆33Updated 4 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Contact map analysis for biomolecules; based on MDTraj☆48Updated last year
- PCA and normal mode analysis of proteins☆20Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Set of useful HADDOCK utility scripts☆57Updated 4 months ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆43Updated 2 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆44Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 7 months ago
- ☆52Updated 3 years ago
- ☆32Updated 9 months ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆46Updated 2 months ago
- ☆30Updated 8 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated this week
- Ligand binding site prediction and virtual screening☆12Updated 7 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆28Updated last month
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- ☆101Updated 10 months ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- A simple Python library to generate model peptides☆91Updated 5 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆30Updated 4 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆78Updated 9 months ago
- ☆32Updated last year
- Structure-informed machine learning for kinase modeling☆59Updated last week
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago