Software for preparing molecular structures, performing docking and analyzing molecular interactions
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Updated
Mar 9, 2023 - Python
Software for preparing molecular structures, performing docking and analyzing molecular interactions
Reproducing IA^3 2021 paper: "Mapping Irregular Computations for Molecular Docking to the SX-Aurora TSUBASA Vector Engine"
This repository contains a suite of Python scripts designed for molecular docking. These scripts can assist researchers in automating and streamlining various tasks related to molecular docking studies, specifically with the PSOVina software and Open Babel toolkit, including docking, file conversion, and result analysis.
This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.
A toolkit containing pymol plugins for easy analysis of docking result
Dok2any is a small Python package designed to convert dok files generated by LeDock molecular docking software, a non-standard chemical structure file format unique for LeDock, to various other chemical structure formats using Openbabel.
Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.
A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
NRGsuite is a PyMOL plugin (GUI) for FlexAID
QSAR models and data used for MAO-A and MAO-B virtual screening.
LaBOX: A Grid Box Calculation Tool for Molecular Docking
Official Implementation of CompassDock
OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer
AlphaFold-based Protein Analysis Pipeline
GPCRs modeling and docking with python
Create customized voxel representations of protein-ligand complexes using GPU.
Python package to facilitate the use of popular docking software
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