Computational tools of hit validation

Computational tools of hit validation

Computational tools of hit validation



1.Introduction to HTS

2.Finding the Hits by the Primary-Assay vs Mega and Giga Docking

3.Hit Quality Assessment

3.1. Ligand-Based Assessment

3.2. Structure-Based Assessment

4.Computational tools of hit validation

4.1 Chemical accessibility

4.2. PAINS and SMARTS pattern

4.3. Drug Likeness, Ligand Efficiency, Lipophilic Ligand Efficiency, Fsp3

4.5. Diversity analysis

4.6. Similarity search

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.