Bölüm anahatları

  • 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 HPC

    What 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