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Last update: Svozil Daniel prof. Mgr. Ph.D. (07.06.2018)
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Last update: Svozil Daniel prof. Mgr. Ph.D. (07.06.2018)
Students will:
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Last update: Svozil Daniel prof. Mgr. Ph.D. (07.06.2018)
Literature R: Engel T. Gasteiget J. Applied Chemoinformatics: Achievements and Future Opportunities, Wiley-VCH, 2018, ISBN 352734201X R: Bajorath J. Chemoinformatics for Drug Discovery, Wiley, 2013, ISBN 1118139100
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Last update: Svozil Daniel prof. Mgr. Ph.D. (07.06.2018)
Online course materials |
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Last update: Svozil Daniel prof. Mgr. Ph.D. (07.06.2018)
Chamoinformatics methods for lead optimization - MMPA (matched molecular pairs analysis), bioisosters, scaffold hopping, multi-objective optimizationoptimalizační metody
Biological information in chemeoinformatics – chemogenomics space, experimental and computational approaches of chemogenomics space exploration, affinity fingerprints and their applications, proteochemometrics, ligand/protein interaction descriptors, protein/ligand interaction space modeling
Information theory and fingerprint engineering
QSAR modeling – QSAR model quality assessment, applicability domain in classification and regression models, deep learning methos in QSAR and their other applications
Generating and exploration of chemical space, chemotype diversity and its assessment, pharmacophore modeling (topological pharmacophores and pharmacophore fingerprints), molecular docking (conformer generation, protein flexibility, consensus scoring) |
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Last update: Svozil Daniel prof. Mgr. Ph.D. (07.06.2018)
Oral exam |