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Virtual Prediction of Bioactivity

Major: Pharmaceutical biotechnology
Code of Subject: 7.162.01.M.21
Credits: 5
Department: Technology of Biologically Active Substances, Pharmacy and Biotechnology
Lecturer: Assistant, Ph.D., Senior researcher Sofiya Vasylyuk
Semester: 2 семестр
Mode of Study: денна
Learning outcomes:
• to know modern approaches to the study of the biological activity of substances, including methods Chemoinformatics (PASS, Molecular Docking, QSAR);
• be able to study of biological activity of substances using in silico methods;
• be able to use modern resources for virtual screening of biological activity of substances;
• be able to model spatial interactions of various chemical compounds with the proteins and predict their biological activity by structural formula.
Required prior and related subjects:
Prerequisites: Cell Biology; Molecular Biology; Bioengineering (Cell and Genetic); Genetics (General and Molecular)
Co-requisites: Nano- and DNA-technology; Express Diagnostics and Bioavailability of Medicines; Biomonitoring, biosafety, biosecurity and ecoexpertise
Summary of the subject:
In silico methods in the development of new bioactive substances. Software systems of bioinformatics. Computer toxicology and immunoinformatics. Prediction of the biological activity of substances using a computer system PASS. Preparation of biologic target model. Preparing of a database for organic compound structures (calculation of physicochemical properties, modeling of spatial structure of the compound, calculation of atom charges). Preprocessing of database (removal of structures based on physicochemical criteria: lipophilicity, molecular weight, probable toxicity etc). Identify of drug-like characteristics, as a virtual screening method. Prediction of biological activity using molecular docking. Postprocessing of formed the database of potential ligands using models QSAR.
Recommended Books:
1. Abraham D. J. Burger’s medicinal chemistry and drug discovery, Vol. 1, Drug discovery. 6th ed. – New Jersey: Wiley, 2003, 932 p. ISBN: 0471270903
2. Fenniri H. Ed. Combinatorial chemistry a practical approach – New York: Oxford University Press, 2000, 516 p. ISBN 9780199637546.
3. Borchardt R., Kerns E., Hageman M., Thakker D., Stevens J. Eds. Optimizing the “drug-like” Properties of Leads in Drug Discovery, Vol. 4. – New York: Springer, 2007, 511 p. ISBN: 978-0-387-34056-2.
4. Filimonov D. A., Lagunin A. A., Gloriozova T. A., Rudik A. V., Druzhilovskii D. S., Pogodin P. V., Poroikov V. V. Chemistry of Heterocyclic Compounds, 2004,Vol. 50 No.3, pp.1-14.
Assessment methods and criteria:
• oral questioning, written reports for laboratory works – 20 points;
• final control (exam) – 80 points (written-oral form).