zhenglz / dockingML
A package for MD, Docking and Machine learning drug discovery pipeline
☆42Updated 4 years ago
Alternatives and similar repositories for dockingML:
Users that are interested in dockingML are comparing it to the libraries listed below
- MD pharmacophores and virtual screening☆33Updated last year
- ☆32Updated 4 years ago
- The code for the QuickVina homepage.☆31Updated 2 years ago
- ☆86Updated last week
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆40Updated 2 years ago
- ☆31Updated 10 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆62Updated 5 months ago
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- Set of useful HADDOCK utility scripts☆51Updated 6 months ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆29Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 8 months ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 6 months ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 2 months ago
- A simple Python library to generate model peptides☆81Updated 4 years ago
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆12Updated 3 months ago
- MDplot: Visualise Molecular Dynamics☆27Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆30Updated 10 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated 9 months ago
- molecular dynamics simulation and analysis. 分子动力学模拟和分析。☆38Updated 5 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆63Updated 2 years ago