Utilization of latent semantic analysis in virtual screening
Využití latentní sémantické analýzy pro virtuální screening
bachelor thesis (DEFENDED)
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http://hdl.handle.net/20.500.11956/90456Identifiers
Study Information System: 177608
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- Kvalifikační práce [10806]
Author
Advisor
Referee
Škoda, Petr
Faculty / Institute
Faculty of Mathematics and Physics
Discipline
General Computer Science
Department
Department of Software Engineering
Date of defense
6. 9. 2017
Publisher
Univerzita Karlova, Matematicko-fyzikální fakultaLanguage
English
Grade
Excellent
Keywords (Czech)
latentní sémantická analýza, virtuální screening, cheminformatikaKeywords (English)
latent semantic analysis, virtual screening, cheminformaticsTitle: Utilization of latent semantic analysis in virtual screening Author: Jiří Kolář Department: Department of Software Engineering Supervisor: RNDr. David Hoksza, Ph.D., Department of Software Engineering Abstract: Aim of this thesis is to investigate utilisation of latent semantic in- dexing in Virtual screening. We have examined existing VS method called lat- ent semantic structural indexing (LaSSI) and compared performance of different structural fingerprints. Additionally, we have developed a new model that com- pare fragments of molecules by usage of latent semantic indexing. Fragments are characterized by formula based counts and descriptors describing the physi- cochemical properties. Results of our methods are compared to VS techniques using directly standard fingerprints. Keywords: virtual screening cheminformatics ligand-based fingerprints ECFP TT latent semantic analysis LaSSI iii