High Throughput Virtual Screening with the AutoDOCK Vina Program
Konu özeti
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Instructor:
Asst.Prof Sefer BADAY- İTÜ Faculty of Computer and InformaticsEngineering, Artificial Intelligence and Data Engineering
Preknowledge/Prerequisite(s):
•Basic knowledge in molecular docking•Familiarity with Linux/Unix operating systems•Basic programming skills in Python•Basic Knowledge in slurm job submission etc on a HPCWhat you will learn:
How to perform high troughput virtual screening of a large molecule library using AutoDock Vina program on a HPC center.
Course Overview
•Molecular docking is one of the very standart wayof finding a candidate molecule for a target ofinterest•Huge chemical libraries or databases available•For example ZINC20 database contains 230 million ready-to-dock molecules•With this course you will be able to screen large molecule libraries.Lessons
•Lesson1: Preparing PDBQT file for protein•Lesson2: Preparing PDBQT files for a libray ofmolecules•Lesson3: Distributing docking calculations tomultiple jobs•Lesson4: Analyzing and cleaning the output files -
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