inpacdb / POAP
Parallelized Open Babel & Autodock suite Pipeline
☆23Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for POAP
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆13Updated 11 months ago
- Collection of Python scripts to setup and run simulations with OpenMM☆14Updated 4 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆13Updated 6 years ago
- ☆20Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- Analysis of contacts in molecular dynamics trajectories☆41Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- GPCRs modeling and docking with python☆9Updated 9 months ago
- Automate MD associated calculations☆35Updated this week
- ☆27Updated 5 months ago
- ☆18Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 6 years ago
- ☆32Updated 3 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆26Updated 2 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆26Updated 2 months ago
- The code for the QuickVina homepage.☆30Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆22Updated 2 years ago
- Python code to automatically interact with PDBePISA web server☆10Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 weeks ago