A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
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Updated
Feb 20, 2022 - Shell
A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)
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
Repository for AutoDock Vina Mission framework type in Galileo.
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.
A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.
A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more
Bachelor thesis
LaBOX: A Grid Box Calculation Tool for Molecular Docking
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
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.
A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.
mirror of vina.scripps.edu/download v1.1.2
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