A molecular docking pipeline for the drug database against SARS-CoV2

Bachelor thesis

LaTeX Bachelor's Thesis

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.

Reproducing IA^3 2020 Paper: "Parallelizing Irregular Computations for Molecular Docking"

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

AutoDock molecular docking for the NEC SX-Aurora TSUBASA

Molecular docking is one of the molecular modeling methods that predicts the preferred orientation of one molecule (ligand) to another (receptor) when bound to each other to form a stable complex (lowest energy state).

LaBOX: A Grid Box Calculation Tool for Molecular Docking

A curated list of awesome Molecular Modeling And Drug Discovery 🔥

Automated generation of immunogenic peptides from protein structures and molecular docking analysis using AlphaFold2 and AutodockVina.

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

Automated pipeline for pharmacophore based virtual screening using the interface of pharmit interactive exploration of chemical space and ADMET analysis using ADMETLAB 2.0 API

A curated list of FREE courses available online from top universities of the world on Computational Biology and Bioinformatics.

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.

An API to interactively run the UCSF ChimeraX molecular visualization software on the Lonestar6 supercomputer.

SerenaRosi's GitHub page

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.

Mathematical Modeling from the "Fiber-Eater" project, for the iGEM Design League Competition 2023.

A set of molecular docking tools and analysis