SubjectsSubjects(version: 916)
Course, academic year 2022/2023
Computational drug design - N143052
Title: Počítačový návrh léčiv
Guaranteed by: Department of Informatics and Chemistry (143)
Faculty: Faculty of Chemical Technology
Actual: from 2021
Semester: summer
Points: summer s.:5
E-Credits: summer s.:5
Examination process: summer s.:
Hours per week, examination: summer s.:2/2, C+Ex [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
Is provided by: M143007
For type:  
Guarantor: Svozil Daniel prof. Mgr. Ph.D.
Is interchangeable with: M143007
Examination dates   Schedule   
Annotation -
Last update: ROZ143 (02.08.2013)
The aim of the course is to introduce basic principles and methods of molecular informatics and cheminformatics which deal with computational analysis of relationships between small organic molecules and biomolecules. Students will also be acquainted with concepts of a related field of a computational drug design. Topics include e. g. molecular similarity, design of chemical libraries, quantitative structure-activity relationship (QSAR), virtual screening or prediction of pharmacokinetic and toxicologic properties of compounds.
Aim of the course -
Last update: TAJ143 (03.12.2013)


  • Will be well informed about molecular data storing and processing.
  • Will be able to assess a similarity between organic structures.
  • Will be able to construct chemical libraries with required physico-chemical properties.
  • Will be able to predict biological activity from the structure.
  • Will understand algorithms used in cheminformatics applications.
Literature -
Last update: TAJ143 (02.07.2013)

R: Leach A. R., An Introduction to Chemoinformatics, Springer, 2007, ISBN 1402062907

R: Bunin B. A., Siesel B., Morales G., Bajorath J., Chemoinformatics: Theory, Practice, & Products, Springer, 2010, ISBN 9048172500

Learning resources -
Last update: ROZ143 (02.08.2013)


Syllabus -
Last update: ROZ143 (11.06.2013)

1. Molecular informatics - what is it, scientific origins and fundamental concepts. Molecular informatics and computational drug discovery. Relationship between molecular informatics, chemoinformatics and bioinformatics, their synergy and differences.

2. Representation and manipulation of 2D molecular structures. Line notations for describing chemical structures (SMILES, InChI, InChIKey). Chemical table file formats (SDF, CTFile family).

3. Structure and substructure searching, practical aspects of structure searching.

4. Molecular descriptors calculated from 2D and 3D molecular representations.

5. Molecular similarity methods - similarity based on 2D fingerprints, similarity coefficients, 3D similarity.

6. Compound classification and selection. Combinatorial chemistry and library design - diverse and focused libraries, diversity estimation, multi-objective design.

7. Ligand- and structure-based virtual screening. Paharmacophores, methods of their derivation and their use in virtual screening.

8. Predictive QSAR (Quantitative Structure-Activity Relationships) modeling - general workflow and data preparation.

9. Predictive QSAR modeling - development and validation of QSAR models.

10. Analysis of high-throughput screening data.

11. Predicting pharmacokinetics (ADME/Tox) properties.

12. Computer-aided molecular design - inverse design and de novo design.

13. Chemoinformatics software and database technologies.

14. Integrated chemo- and bioinformatics approaches to virtual screening and computational drug design.

Registration requirements -
Last update: ROZ143 (02.08.2013)

Biochemistry, Organic chemistry, Molecular genetics

Course completion requirements - Czech
Last update: ROZ143 (11.06.2013)

Na závěr semestru se skládá písemná zkouška.

Teaching methods
Activity Credits Hours
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 1 28
Příprava na zkoušku a její absolvování 1 28
3 / 5 84 / 140
Coursework assessment
Form Significance
Examination test 100