Molecular Docking

Molecular Docking

Molecular Docking



  • General Molecular Docking.
  • Virtual screening via database library docking.
  • Fragment virtual screening.
  • Pharmacophore-Guided Molecular Docking.
  • Template-Guided Molecular Docking.
  • Covalent Molecular Docking.

Learning Objectives:

  • Gain information about different protein structures.
  • Receive intensive knowledge about the appropriate preparation of protein, ligand, and docking environment before the process of docking.
  • Decide about the correct type of docking for different use cases
  • Advance the knowledge about how to get high-quality compound filters from the docking solutions.

Learning Outcomes:

  • Identify the promising hit from different perspectives other than the docking scores and rmsd-refine values.
  • Correlate the cheminformatics data of the identified hit to the visual data of the binding affinity efficiently from the docking solutions.
  • Choose the appropriate docking tools for the development of a questionable class of compounds.

Language: English-Arabic

Trainer: Associate Professor of Medicinal Chemistry & CEO-Founder of PROTAC Scientific – Drug Discovery Pro

Dr. Shaymaa Kassab’s specialty is in enhancing the inhibitory selectivity of traditional therapies against some isozymes implicated in critical disorders in order to reduce the negative effects of pan inhibition. Dr. Kassab is working on significant initiatives aimed at developing selective COX-2 medications with minimum CVS problems and selective histone deacetylase inhibitors with minimal cytotoxic side effects. She just wrote a book chapter named “Indomethacin: From Anti-Inflammatory to Anticancer Agent” in the book ISBN 978-953-51-6985-7. She is now an official reviewer for the European Journal of Medicinal Chemistry; ACS Omega, Journal of Medicinal Chemistry, and Frontiers in Chemistry. Furthermore, she has made significant contributions to the adoption of laboratory-friendly reaction conditions and restricted chemical reaction steps to generate the designed novel candidates in such a way that pharmaceuticals may be synthesized and scaled.