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Last update: Kubová Petra Ing. (03.11.2016)
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Last update: Kubová Petra Ing. (03.11.2016)
Students: Will understand principles of chemical storing Will study algoritms for substructure and similarity searches in chemical databases Will understand principles of diversity analysis and chemical library design Will be able to apply virtual screening methods for the prioritization of chemical compounds for biological activity testing |
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Last update: Kubová Petra Ing. (03.11.2016)
Literature R: Leach A. R., An Introduction to Chemoinformatics, Springer, 2007, ISBN 1402062907
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Last update: Kubová Petra Ing. (03.11.2016)
1) Introducing Cheminformatics 2) Representation of 2D structures on computer, characterizing 2D structures with descriptors and fingerprints 3) Algorithms for 2D chemical database searching, reaction representation 4) Chemical File Formats and SMARTS 5) Representation and visualization of 3D chemical structures, 3D alignment 6) Cluster and Diversity analysis 7) Quantitative Structure-Activity Relationships (QSAR) 8) Virtual Screening 9) Predictive modeling 10) Docking and scoring 11) Pharmacophore Modeling 12) Data mining of chemical & biological information 13) Analysis of HTS data 14) Structure and ligand based drug design |