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2013 | 11 | 10 | 1644-1656
Tytuł artykułu

Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Partial Least Squares Discriminant Analysis (PLS-DA) is employed to obtain novel combinations of energetic terms present in classical scoring functions, which exceed and compensates the “traditional” consensus scheme. These novel scoring functions were involved to rank the database of indirubin inhibitors of glycogen synthase kinase-3β and cyclin dependent kinase-2 decoys from Directory of Useful Decoys. The ability of docking-scoring algorithm to prioritize the actives is assessed by means of several metrics. The best classification function includes donor component of Chemgauss2, steric contribution from Chemgauss3 and rotatable bond term of ScreenScore and provide significant improvement of enrichment factor at 5% of database. [...]
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
11
Numer
10
Strony
1644-1656
Opis fizyczny
Daty
wydano
2013-10-01
online
2013-07-19
Twórcy
  • Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania
autor
  • Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania
autor
  • Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania
  • Department of Chemical Physics, Faculty of Pharmacy, University of Medicine and Pharmacy “Victor Babes”, 300041, Timisoara, Romania
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0300-x
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