A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
-
Updated
Feb 20, 2022 - Shell
A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
Simple pipeline to execute molecular docking experiments
A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala
Open-Sourced. Easy docking in your browser without any login requirement. Post processing and interaction diagram included.
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
This repository contains Jonathan et al.'s AoL (Assurance of Learning) Project for SCIE6062001 - Computational Biology Course. This project has been declared to have passed with a high distinction (score: 100, grade: A).
Repository for AutoDock Vina Mission framework type in Galileo.
Research Poster and Report from a breast cancer research study for which I contributed to as part of an internship at BMCC.
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
Bachelor thesis
Ranking of all the ligands in molecular docking by their AutoDock Vina scores, an approximation to their free energy of binding to the protein.
Computational Drug Screening Platform
A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.
Test task for the position of a specialist in structural bioinformatics in the BIOCAD Corporation
Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.
Add a description, image, and links to the autodock-vina topic page so that developers can more easily learn about it.
To associate your repository with the autodock-vina topic, visit your repo's landing page and select "manage topics."