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☆32Updated 5 years ago
- ☆31Updated 5 months ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Updated 3 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- PCA and normal mode analysis of proteins☆18Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- ☆52Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆43Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 9 months ago
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 weeks ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Contact map analysis for biomolecules; based on MDTraj☆46Updated 8 months ago
- ☆30Updated 4 months ago
- ☆33Updated last year
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated this week
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- A simple Python library to generate model peptides☆87Updated 4 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Updated 2 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago