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Last update: Svozil Daniel prof. Mgr. Ph.D. (01.03.2018)
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Last update: Hladíková Jana (04.01.2018)
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Last update: Svozil Daniel prof. Mgr. Ph.D. (04.11.2018)
R: Svozil D. a kol, Počítačový návrh léčiv, Chemické listy 11/2017, special issue of Chemické listy, 10 articles, ISSN 1213-7103, available at http://www.chemicke-listy.cz/ojs3/index.php/chemicke-listy/issue/view/250 R: Leach A. R., An Introduction to Chemoinformatics, Springer, 2007, ISBN 1402062907 A: Bajorath, J., Chemoinformatics for Drug Discovery, Wiley, 2013, ISBN 1118139100 A: Engel T., Gasteiger T., Chemoinformatics: Basic Concepts and Methods, Wiley-VCH, 2018, ISBN 3527331093. A: Bunin B. A., Siesel B., Morales G., Bajorath J., Chemoinformatics: Theory, Practice, & Products, Springer, 2010, ISBN 9048172500 |
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Last update: Hladíková Jana (04.01.2018)
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Last update: Hladíková Jana (04.01.2018)
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. |
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Last update: Hladíková Jana (04.01.2018)
Biochemistry, Organic chemistry, Molecular genetics |
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Last update: Svozil Daniel prof. Mgr. Ph.D. (26.01.2018)
A credit is awarded based on the solution of problems during seminars. A final exam is written. |
Teaching methods | ||||
Activity | Credits | Hours | ||
Účast na přednáškách | 1 | 28 | ||
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi | 1 | 28 | ||
Práce na individuálním projektu | 1 | 28 | ||
Příprava na zkoušku a její absolvování | 1 | 28 | ||
Účast na seminářích | 1 | 28 | ||
5 / 5 | 140 / 140 |