Drug Design Workshop: Molecular Docking with AutoDock (DDW-2022-1)

Asia/Kolkata
Description

A two day workshop on molecular docking with AutoDock. The event comprises lectures and hands-on session covering

  • Requirements
  • Installation of AutoDock
  • Preparation of Protein
  • Preparation of Ligands
  • Preparation for Molecular Docking
  • Execution of Molecular Docking
  • Analysis of Molecular Docking
Participants
  • Afrin Ansari
  • Anam Shish
  • Angad Bhatia
  • AVANI JINDAL
  • Deepak Shilkar
  • GARIMA KAPOOR
  • Maha Lakshmi
  • Premkumar Balasekar
  • Richa Kumari
  • SHIPRA SINGHAL
  • SIPRARANI SAHU
  • Smriti Tripathi
  • Snigdha Chakraborty
  • Srikant Garje
  • Subhasree Panigrahy
  • Sunismita Sahu
Venkatesan Jayaprakash
  • Saturday, 12 February
    • Lecture Session: Session 1
      Zoom Meeting ID
      98535466239
      Host
      Venkatesan Jayaprakash
      Zoom URL

      Theoretical background for the hands-on session will be covered during this session

      Convener: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
      • 1
        Introduction to Structure Based Drug Design (SBDD)

        This lecture will cover in-silico virtual screening in general and with Structure Bases Drug Design. How this is helpful in Drug Discovery Development Pipeline?

        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
      • 2
        Lecture by Dr. Murugesan Sankaran

        A case study

        Speaker: Murugesan Sankaran (Birla Institute of Technology and Sciences, Pilani)
      • 11:00
        Tea Break
      • 3
        Where and how to start?

        This lecture is designed to provide information on how to get start with practicing of molecular docking. Hardware and Software requirements, list of websites useful for the preparation for docking and a general molecular docking protocol.

        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
    • Hands-on Session: Hands-on Session 1
      Zoom Meeting ID
      91886856252
      Host
      Venkatesan Jayaprakash
      Zoom URL

      Preparation for molecular docking simulation and working with AutoDock4 will be covered during this session.

      Convener: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
      • 4
        Hands-on Session 1

        Protein Preparation
        Ligand Preparation
        Docking Preparation

        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
  • Sunday, 13 February
    • Lecture Session: Session 3
      Zoom Meeting ID
      95931232679
      Host
      Venkatesan Jayaprakash
      Zoom URL

      Theoretical background for the hands-on session will be covered during this session

      • 5
        Lecture by Dr. Senthilraja A

        A case study

        Speaker: Senthilraja A (Indian Institute of Technology (BHU), Varanasi)
    • Group Discussion: Discussion Session 1
      Zoom Meeting ID
      91821124195
      Host
      Venkatesan Jayaprakash
      Zoom URL

      This session will allow participants to discuss with the course coordinators and amongst themselves.

      Convener: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
      • 6
        Discussion Session
        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
    • Hands-on Session: Hands-on Session 2
      Zoom Meeting ID
      99723751861
      Host
      Venkatesan Jayaprakash
      Zoom URL

      Preparation for molecular docking simulation and working with AutoDock4 will be covered during this session.

      • 7
        Hands-on Session 2

        Running AutoDock
        Analysis of Docking Results

        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
    • Hands-on Session: Hands-on Session 3
      Zoom Meeting ID
      99955693212
      Host
      Venkatesan Jayaprakash
      Zoom URL

      Preparation for molecular docking simulation and working with AutoDock4 will be covered during this session.

      Convener: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
      • 8
        Hands-on Session 3

        Preparing complex for further analysis (UCSF Chimera)
        Generting 2D-interaction plots using LigPlot+

        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
    • Group Discussion: Discussion Session 2
      Zoom Meeting ID
      99149326975
      Host
      Venkatesan Jayaprakash
      Zoom URL

      This session will allow participants to discuss with the course coordinators and amongst themselves.

      Convener: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)
      • 9
        Discussion Session 2
        Speaker: Prof. Venkatesan Jayaprakash (Birla Institute of Technology, Mesra)