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2013 | 11 | 10 | 1644-1656
Article title

Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

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EN
Abstracts
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. [...]
Publisher

Journal
Year
Volume
11
Issue
10
Pages
1644-1656
Physical description
Dates
published
1 - 10 - 2013
online
19 - 7 - 2013
Contributors
  • Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania
author
  • Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania
author
  • 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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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0300-x
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