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

Biodasturchi sayti uchun rasmlar bazasi

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"

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).

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 quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)

DockingInterface is a Python wrapper for open-source molecular docking programs: Autodock Vina, Smina, QVina2, and rDock.

AutoDock Vina is one of the fastest and most widely used open-source docking engines. It is based on a simple scoring function and rapid gradient-optimization conformational search. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab. This fork of Vina adds changes that allow it to be a part of DockingFactory.

A set of molecular docking tools and analysis

Structure availability for dataset used in oxazolidinone docking and virtual screening

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

Protocolos usados en la Tesis de Maestría (2017)

D2MD: a DNA-Drug Molecular Docking Suite

Smina is fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. This fork of Smina adds changes that allow it to run as a part of DockingFactory.

Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. This fork of QVina 2 adds changes that allow it to run as part of DockingFactory.

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.

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

AutoDock molecular docking for the NEC SX-Aurora TSUBASA

Comparative In Silico Analysis of CNS-Active Molecules Targeting the Blood–Brain Barrier Choline Transporter for Alzheimer's Disease Therapy: A Case Study