Pharmacophore Modeling

Pharmacophore Modeling

Pharmacophore Modeling



  • Pharmacophore Model creation for a training set of compounds.
  • Pharmacophore model alignment with the testing set of compounds.
  • Scoring functions and data analysis of the results.
  • Setting up a data library of compounds with known biological activities.
  • Setting up a training set of known biological activities.
  • Creation of QSAR model for the training set of compounds.
  • Prediction of the biological activities of the testing set of compounds.

Learning Objectives:

  • Efficient design of the training set of compounds.
  • Creation of pharmacophore model.
  • Analyzing the data results of pharmacophore alignment.
  • Identifying the scoring functions of pharmacophore alignment.
  • Prediction of the biological activity based on QSAR-model.
  • Validation of the QSAR model.

Learning Outcomes:

  • Combine the use of the new computational applications for building efficient models.
  • Estimate the validity and reliability of the built model.

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.