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Last update: ROZ143 (02.08.2013)
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Last update: TAJ143 (03.12.2013)
Students:
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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 |
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Last update: ROZ143 (02.08.2013)
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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. |
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Last update: ROZ143 (02.08.2013)
Biochemistry, Organic chemistry, Molecular genetics |
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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 |