Cheminformatics in Drug Discovery

Computational tools of hit validation

Cheminformatics in Drug Discovery



1.Introduction to Cheminformatics.

2.Translation of Chemistry Information into a language that fits the Computer Language.

3.Physicochemical Properties of Compounds.

      *Drug Likeness, Ligand Efficiency, Lipophilic Ligand Efficiency, Fsp3 …… etc.

4.ADMET Profiling via Cheminformatics.

      *PAINS and SMARTS pattern

5.Chemical Structure Diversity Analysis.

5.1. Chemical Structure Similarity Search.

5.2. Compounds Clustering.

6.Activity Cliffs and SALI Value of Chemical Compounds.

Learning Objectives:

  • Gain skills in structural analysis.
  • Evaluate the prominence of the bioactive compounds beyond the classical potency metrics.
  • Advance the knowledge of computation tools for hit validation using cheminformatics.

Learning Outcomes:

  • Identify the promising hit from different perspectives other than the expected activity.
  • Correlate the cheminformatics data of the identified hit to the visual data of the binding affinity.
  • Choose the appropriate computational tool which suits the target data for hit validation.

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.