Dr. Kevin Manohar Salis presented on computational models in research. He discussed how preclinical studies are used to test new drugs before human administration by studying effects, pharmacokinetics, pharmacodynamics, and refining methods. He categorized drugs proposed for COVID-19 into gene-gene networks, expression-based algorithms, and docking simulations for small molecules and monoclonal antibodies. References discussed computer-aided drug design applications to COVID-19 and using artificial intelligence for COVID-19 drug discovery and vaccine development.

1. Department of Pharmacology
Vydehi Institute of Medical Sciences and Research Centre, Bengaluru
Pharmaquest 2021
Computational Models in Research
Dr Kevin Manohar Salis
Associate Professor

4. Preclinical Studies
•Preclinical testing is used to test the pharmacologic
effects before a new drug is administered to humans.
•These studies are designed to study:
1) Effects of a new drug.
2) Pharmacokinetic(PK) and
Pharmacodynamic properties.
3) Replacement, Reduction,
Refinement of existing
methods.

7. Summary of Tools / Softwares in
Computational Models in Research

18. • Drugs that have been proposed for COVID-19 were categorized into the
following categories and listed their previous applications in other disease
domains, and potential limitations.
• Category 1. Gene-gene network-based algorithms.
• Category 2. Expression-based algorithms
• Category 3. Docking simulation or protein structure-based for
Category 3.a. Small molecules
Category 3.b. Monoclonal antibodies

28. References
1) Gurung AB, Mohammad AA , Joongku L , Mohammad AF,Khalid MA. An
Updated Review of Computer-Aided Drug Design and Its Application to
COVID-19. Hindawi BioMed Research International; Volume 2021, Article
ID 8853056, 18 pages https://doi.org/10.1155/2021/8853056.
2) Probir KO, Supratik K, Jillella GK, Kunal R, Jerzy L. Therapeutics for
COVID-19: from computation to practices—where we are, where we are
heading to. Molecular Diversity (2021) 25:625–
659.https://doi.org/10.1007/s11030-020-10134-x.
3) Keshavarzi Arshadi et al. Artificial Intelligence for COVID-19 Drug Discovery
and Vaccine Development. Frontiers in Artificial Intelligence. August 2020,
Vol.3; Article 65. doi: 10.3389/frai.2020.00065.