Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

• Authors: Luminita Crisan , Liliana Pacureanu , Sorin Avram , Alina Bora , Ludovic Kurunczi
• 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. [...]

Keywords

EN

Indirubin; Glycogen synthase kinase-3; PLSDA-DOCET; Docking; Scoring

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2013
• Volume: 11
• Issue: 10
• Pages: 1644-1656

Dates

published

1 - 10 - 2013

online

19 - 7 - 2013

Contributors

author

Luminita Crisan

• Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania

author

Liliana Pacureanu

• Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania

author

Sorin Avram

• Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania

author

Alina Bora

• Department of Computational Chemistry, Institute of Chemistry of Romanian Academy, 300223, Timisoara, Romania

author

Ludovic Kurunczi

• Department of Chemical Physics, Faculty of Pharmacy, University of Medicine and Pharmacy “Victor Babes”, 300041, Timisoara, Romania

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Identifiers

DOI

10.2478/s11532-013-0300-x