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Computer-aided Drug Design Workshop in September 2021

Drug discovery is not serendipity or a trial-and-error process anymore. This process became a multidisciplinary science, in which rationale is the key player. In this process, computer-aided drug design (CADD) plays an important role. The offered workshop will comprise a comprehensive introduction to the different CADD strategies and approaches from both the theoretical and practical aspects. The delivered material will make the workshop attendees familiar with the state-of-the art approaches of CADD currently used in both academia and pharmaceutical industry. They will be also familiar with the CADD contribution in the lead identification and lead optimization steps of the drug discovery and development process.

Target group beneficiaries:

  • Senior Pharmacy undergraduate students
  • Graduates with chemistry and biology background
  • Master and PhD students with one of the following majors: Pharmaceutical Chemistry, Organic Chemistry, Natural Products…..etc.
  • Researchers and PostDoc fellows concerned with molecular modeling

Agenda

Day 1: 12th September 2021

  1. Theoretical module:
    1. Introduction to the drug discovery and development process (DDD)
    2. Contribution of computer-aided drug design in DDD
    3. Drug-target interactions, Molecular mechanics, and Quantum mechanics
    4. Introduction to CADD structure and ligand-based approaches
    5. Protein structure and modeling
    6. Physicochemical and ADME properties
  2. Practical module:
    1. Using public domains for protein homology modeling
    2. Predicting compounds’ physicochemical and ADME properties

Day 2: 13th September 2021

  1. Theoretical module:
    1. Structure-based drug design:
      1. Molecular docking simulation
      2. De novo design
  1. Practical module:
    1. Introduction to Protein Data Bank
    2. Introduction to MOE program interface
    3. Using MOE program for molecular docking simulation

Day 3: 14th September 2021

  1. Theoretical module:
    1. Ligand-based drug design:
      1. Quantitative-structure activity relationships (QSAR) in CADD
      2. Pharmacophore elucidations
    2. Practical module:
      1. Using MOE program for QSAR studies
      2. Using MOE program for pharmacophore elucidation and virtual screening

Registration Fees: 2000 EGP

– Fees include 3 days theoretical modules, practical modules, hands on practice using MOE program and certificate of attendance in addition to two coffee breaks each day.

– Limited in-person attendance or seating capacity to the first 30 participants who RSVP on the workshop to allow for physical distancing.

– Waitlisted attendees will be listed on a first-come-first-served basis (just like actual registration) and will be notified if and when space becomes available.

Date: 12-14th September 2021

Time: 9:00 am – 4:00 pm

Venue: School of Pharmacy-NGU campus – Building C – Computer lab C2.61

Dr. Ahmed Elkerdawy, Associate Professor School of Pharmacy

Dr. Marwa Fouad, Professor of Pharmaceutical Chemistry School of Pharmacy