Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

Crisan, Luminita; Pacureanu, Liliana; Avram, Sorin; Bora, Alina; Kurunczi, Ludovic

doi:10.2478/s11532-013-0300-x

Journal

Open Chemistry

2013 | 11 | 10 | 1644-1656

Article title

Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys

Authors

Luminita Crisan , Liliana Pacureanu , Sorin Avram , Alina Bora , Ludovic Kurunczi

Content

Full texts:

http://www.degruyter.com/view/j/chem.2013.11.issue-10/s11532-013-0300-x/s11532-013-0300-x.pdf [remote]

Title variants

Languages of publication

Abstracts

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

Indirubin Glycogen synthase kinase-3 PLSDA-DOCET Docking Scoring

Publisher

De Gruyter Open

Journal

Open Chemistry

Year

2013

Volume

Issue

Pages

1644-1656

Physical description

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

pacureanu@acad-icht.tm.edu.ro

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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Document Type

Publication order reference

Identifiers

DOI

10.2478/s11532-013-0300-x

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-013-0300-x