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Journal

2013 | 11 | 10 | 1644-1656

Article title

Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

Content

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Languages of publication

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
  • 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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