C2133 Introduction to chemoinformatics

Faculty of Science
Autumn 2023
Extent and Intensity
2/0/0. 2 credit(s) (plus 2 credits for an exam). Type of Completion: zk (examination).
Teacher(s)
doc. RNDr. Radka Svobodová, Ph.D. (lecturer)
Mgr. Bc. Gabriela Bučeková (seminar tutor)
Guaranteed by
doc. RNDr. Radka Svobodová, Ph.D.
National Centre for Biomolecular Research – Faculty of Science
Supplier department: National Centre for Biomolecular Research – Faculty of Science
Timetable
Fri 9:00–10:50 B11/305
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
The capacity limit for the course is 45 student(s).
Current registration and enrolment status: enrolled: 20/45, only registered: 0/45, only registered with preference (fields directly associated with the programme): 0/45
fields of study / plans the course is directly associated with
Course objectives
Students will learn basic knowledge about chemoinformatics. Basic idea of the subject is to describe key chemoinformatics approaches for analysis and processing of data about small molecules.

At the end of the course students should be able to:
Understand and draw 1D, 2D and 3D representation of small organic molecules in computers;
Understand methods for prediction of activity and properties of molecules and for characterization of molecule similarity.
Work with methods and the information how to get from genome information to biological function prediction;
Understand the relationship structure-activity-biological function
Learning outcomes
After finishing of the course, a student will be able to describe basic chemoinformatics approaches for analysis and processing of information about small organic molecules. The student will be also able to show application of these approaches on selected examples.
Syllabus
  • 1. What is chemoinformatics - description of the field, its history and applications 2. Databases of small organic molecules 3. Description of the molecule via a string řetězce (SMILES, InChi, InChiKey), a problem of unique description 4. Representation and manipulation with two-dimensional (2D) structures of molecules 5. Representation and manipulation with three-dimensional (3D) structures of molecules 6. Molecular descriptors 7. Fingerprints - vectors describing structures and properties of molecules 8. Models for study of quantitative relations between a structure and activity of molecules – QSAR 9. Models for study of quantitative relations between a structure and property of molecules – QSPR 10. 3D QSAR and 3D QSPR models 11. Methods for measuring of molecular similarity 12. Chemical space and methods for work with it
Literature
  • LEACH, Andrew R. and Valerie J. GILLET. An introduction to chemoinformatics. Dordrecht: Springer, 2005, xv, 259 s. ISBN 1-4020-1347-7. info
  • BUNIN, Barry A. Chemoinformatics : theory, practice, & products. Dordrecht: Springer, 2007, xi, 295. ISBN 1402050003. info
Teaching methods
lectures with practical demonstrations
Assessment methods
Written examination
Language of instruction
Czech
Further Comments
Study Materials
The course is also listed under the following terms Autumn 2019, Autumn 2020, autumn 2021, Autumn 2022, Autumn 2024.
  • Enrolment Statistics (Autumn 2023, recent)
  • Permalink: https://is.muni.cz/course/sci/autumn2023/C2133