purnawanpp / Docking-4ieh
Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3
☆27Updated 7 months ago
Alternatives and similar repositories for Docking-4ieh:
Users that are interested in Docking-4ieh are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆57Updated this week
- MD pharmacophores and virtual screening☆33Updated last year
- Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another not…☆34Updated 8 months ago
- ☆12Updated 4 years ago
- The code for the QuickVina homepage.☆32Updated 2 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆25Updated last month
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆22Updated 3 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆18Updated 8 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆17Updated 8 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 7 months ago
- Molecular Dynamics for Experimentalists☆54Updated last week
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last week
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆16Updated this week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- ☆21Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆65Updated 5 months ago
- A Consensus Docking Plugin for PyMOL☆69Updated 9 months ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆14Updated 7 years ago
- ☆85Updated last month
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago