Název:
Využití latentní sémantické analýzy pro virtuální screening
Překlad názvu:
Utilization of latent semantic analysis in virtual screening
Autoři:
Kolář, Jiří ; Hoksza, David (vedoucí práce) ; Škoda, Petr (oponent) Typ dokumentu: Bakalářské práce
Rok:
2017
Jazyk:
eng
Abstrakt: Title: 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
Klíčová slova:
cheminformatika; latentní sémantická analýza; virtuální screening; cheminformatics; latent semantic analysis; virtual screening