C2136 Advanced chemoinformatics

Faculty of Science
Autumn 2023
Extent and Intensity
2/0/0. 2 credit(s) (plus extra credits for completion). Type of Completion: zk (examination).
Taught in person.
Teacher(s)
doc. RNDr. Radka Svobodová, Ph.D. (lecturer)
doc. RNDr. Karel Berka, Ph.D. (lecturer)
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
Prerequisites
C2130 Introduction to chemoinformatics and bioinformatics or C2133 Introduction to chemoinformatics
Course Enrolment Limitations
The course is offered to students of any study field.
Course objectives
In the course, a student will acquire advanced knowledge in the field of chemoinformatics and drug design. At the end of the course, the students will be able to perform prediction of acitivities and properties of molecules based on their structure (via QSAR and QSPR models). Furthermore, the student will acquire experiences with virtual screening and application of docking in this field. The student will be also able to find information about molecues and their properties in databases. In addition, the student will learn, how to apply modern methods for chemoinformatics data processing - e.g., application of artificial intelligence algrithms.
Learning outcomes
After finishing of the course, a student will be able to describe in detail key chemoinformatics approaches, he/she will be able to use software tools for thei realization and will be able to apply them in praxis.
Syllabus
  • 1) Introduction into advanced chemoinformatics and drug design
    2) Databases of molecules and their properties: PDBe, PDBe-KB. Searching in these databases.
    3-4) Virtual screening based on receptor structure, identification of binding site
    5) Virtual screening - application of artificial intelligence algorithms
    6) Virtual screening - utilization of natural products, frequent hitters
    7-8) QSAR and QSPR - theoretical description, model design, selection of descriptors, linear and multilinear regression, quality metrics
    9) Application of AI and AlphaFold structures in drug design
    10-11) Moleculal (ligand-based) drug design, molecular docing, scoring function
    12) Farmacofores and their application in drug designu
Literature
  • • Chemoinformatics Concepts, Methods, and Tools for Drug Discovery. Edited by Jürgen Bajorath. Humana Press Totowa, New Jersey, 2004
  • • Chemoinformatics Approaches to Virtual Screening. Edited by Alexandre Varnek and Alex Tropsha. Royal Society of Chemistry, 2008
  • Handbook of chemoinformatics :from data to knowledge in 4 volumes. Edited by Johann Gasteiger. Weinheim: Wiley-VCH. xlvii s.,. ISBN 3-527-30680-3. 2003. info
  • Chemoinformatics : a textbook. Edited by Johann Gasteiger - Thomas Engel. Weinheim: Wiley-VCH. xxx, 649. ISBN 9783527306817. 2003. info
Teaching methods
lectures practical demonstrations
Assessment methods
written test
Language of instruction
Czech
Further Comments
Study Materials
The course can also be completed outside the examination period.
The course is taught once in two years.
The course is taught: in blocks.
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 2011 - acreditation, Autumn 2013, Spring 2014, Autumn 2014, Autumn 2016, Autumn 2018, Autumn 2020, autumn 2021.
  • Enrolment Statistics (recent)
  • Permalink: https://is.muni.cz/course/sci/autumn2023/C2136