A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
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Updated
May 9, 2024 - Python
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
Computational Drug Screening Platform
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
LaBOX: A Grid Box Calculation Tool for Molecular Docking
A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.
Tactic MMIC for molecular docking using AutoDock Vina
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.
Ranking of all the ligands in molecular docking by their AutoDock Vina scores, an approximation to their free energy of binding to the protein.
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
Test task for the position of a specialist in structural bioinformatics in the BIOCAD Corporation
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