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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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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. [...]

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1 - 10 - 2013
19 - 7 - 2013
  • 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
  • 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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