Reproducing IA^3 2021 paper: "Mapping Irregular Computations for Molecular Docking to the SX-Aurora TSUBASA Vector Engine"

The NRGsuite is a PyMOL plugin (GUI) for FlexAID

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.

AlphaFold-based Protein Analysis Pipeline

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.

Software for preparing molecular structures, performing docking and analyzing molecular interactions

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

pythonic interface to virtual screening software

Python package to facilitate the use of popular docking software

QSAR models and data used for MAO-A and MAO-B virtual screening.

NRGsuite is a PyMOL plugin (GUI) for FlexAID

LaBOX: A Grid Box Calculation Tool for Molecular Docking

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

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.

GPCRs modeling and docking with python

OPUS-Rota5: A Highly Accurate Protein Side-chain Modeling Method with 3D-Unet and RotaFormer

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

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 Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.