Course Guarantor

Radim Nencka

Form of course completion:

Exam

Annotation:

The main aim of the lecture series will be to inform students about basic principles of drug design. The major effort will be given to summarization of basic knowledge of ligand-based drug discovery as well as structure-based approaches and use of modern information technologies in this process. Chemical modifications leading to enhancement of activity and modification of pharmacokinetic profile of potential therapeutics will be discussed as well.

Content:

• History of the drug design and the basic decisions in drug design project.
• Target identification and validation.
• Methods for hit compound identification – screening, virtual screening and others.
• Ligand optimization.
• Ligand-based drug design. Methodologies of structure activity relationship. Bioisosteres and other approaches.
• Structure-based drug design. Molecular visualization, docking and scoring.
• Pharmacokinetics. Metabolite prediction and identification. Methods of stability enhancement in body fluids.
• Initial animal toxicology and safety assessment.
• Prodrug approaches.

Literature:

• Wermuth, C. G. The Practice of Medicinal Chemistry, 4th ed.; Elsevier Science: 2015.
• Patrick, G. L. An Introduction to Medicinal Chemistry, 4th ed.; Oxford University Press, Oxford, New York 2009.
• Silverman, R. S.; Holladay, M. W. The Organic Chemistry of Drug Design and Drug Action, 3nd ed.; Elsevier Science: 2014.