Course detail

Quantitative structure-activity relationships

FCH-MCO_SBAAcad. year: 2011/2012

Molecular structure and biological porperties: structure vs. biological activity relationships, general principles of QSAR. Evaluation of biological activity: Interactions of xenobiotics with cell receptors, molecular interactions. Estimation of biological activity. Parametrization of physicochemical molecular properties: electronic, steric and lipophilic parameters (log P (o/w) coefficient). Choice of orientation series and colinearity of parameters. Evaluation of QSAR methods. Advanced QSAR methods: Computer aided drug design (CADD) and combinatorial chemistry.

Language of instruction

Czech

Number of ECTS credits

2

Mode of study

Not applicable.

Guarantor

prof. RNDr. Zdeněk Friedl, CSc.

Department

Institute of Chemistry and Technology of Environmental Protection (ÚCHTOŽP)

Learning outcomes of the course unit

Completing the course students acquire the complex knowledge of quantitative evaluation of experimental biological activities vs. molecular ctructure. Simultaneously students acquire basic knowledge of the most advanced methods in development of biological active compounds, i.e., computer aided drug design and combinatorial chemistry. The knowledge acquired enables to work both in research and practice of bioorganic and pharmaceutical chemistry, control laboratories and state administration authorities.

Prerequisites

Basic knowledge of Organic Chemistry i + II, fundamentals of statistical processing of experimental data

Co-requisites

Not applicable.

Planned learning activities and teaching methods

Teaching methods depend on the type of course unit as specified in the article 7 of BUT Rules for Studies and Examinations.

Assesment methods and criteria linked to learning outcomes

Completing the course proceeds in the form of graded credit.

Course curriculum

1. Molecular structure and biological activity. 2. Quantitative structure-activity relationships (QSAR). 3. Evaluation of biological activity. 4. Molecular interactions. 5. Estimation of biological activity.
6. Parametrization of phisicochemical properties of molecules. 7. Choice of orientation series. 8. Evaluation of QSAR methods. 9. Computer aided drug design (CADD) 10. Combinatorial chemistry.

Work placements

Not applicable.

Aims

Understanding elementary actions on the membrane interfaces which refer to the transportation of bio-active substances. Orientation in the parameters describing electron, steric and lipophilic interactions. Statistical evaluation of regression relations. Advanced QSAR methods such as computer graphics, computer aided drug design (CADD) and combinatorial chemistry.

Specification of controlled education, way of implementation and compensation for absences

The control of lectures is not given.

Recommended optional programme components

Not applicable.

Prerequisites and corequisites

Not applicable.

Basic literature

Kuchař M.,Rejholec V.: Využití kvantitavních vztahů mezi strukturou a biologickou aktivitou. Academia 1987. (CS)

Recommended reading

Not applicable.

Classification of course in study plans

  • Programme NPCP_CHTOZP Master's

    branch NPCO_CHTOZP , 2. year of study, winter semester, compulsory-optional

  • Programme NKCP_CHTOZP Master's

    branch NKCO_CHTOZP , 2. year of study, winter semester, compulsory-optional

  • Programme CKCP_CZV lifelong learning

    branch CKCO_CZV , 1. year of study, winter semester, compulsory-optional

Type of course unit

 

Lecture

26 hours, optionally

Teacher / Lecturer

prof. RNDr. Zdeněk Friedl, CSc.