Literature DB >> 18007509

Self-organizing neural networks for modeling robust 3D and 4D QSAR: application to dihydrofolate reductase inhibitors.

Jaroslaw Polanski1, Andrzej Bak, Rafal Gieleciak, Tomasz Magdziarz.   

Abstract

We have used SOM and grid 3D and 4D QSAR schemes for modeling the activity of a series of dihydrofolate reductase inhibitors. Careful analysis of the performance and external predictivities proves that this method can provide an efficient inhibition model.

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Substances：

Year:  2004        PMID： 18007509      PMCID： PMC6147329          DOI： 10.3390/91201148

Source DB:  PubMed          Journal:  Molecules        ISSN： 1420-3049            Impact factor:   4.411


  15 in total

Review 1.  Self-organizing neural networks for screening and development of novel artificial sweetener candidates.

Authors:  J Polanski; K Jarzembek; J Gasteiger
Journal:  Comb Chem High Throughput Screen       Date:  2000-12       Impact factor: 1.339

2.  The comparative molecular surface analysis (COMSA): a novel tool for molecular design.

Authors:  J Polanski; B Walczak
Journal:  Comput Chem       Date:  2000-07

3.  Click Chemistry: Diverse Chemical Function from a Few Good Reactions.

Authors:  Hartmuth C. Kolb; M. G. Finn; K. Barry Sharpless
Journal:  Angew Chem Int Ed Engl       Date:  2001-06-01       Impact factor: 15.336

4.  The comparative molecular surface analysis (COMSA)--a nongrid 3D QSAR method by a coupled neural network and PLS system: predicting pK(a) values of benzoic and alkanoic acids.

Authors:  Jarosław Polański; Rafał Gieleciak; Andrzej Bak
Journal:  J Chem Inf Comput Sci       Date:  2002 Mar-Apr

5.  The comparative molecular surface analysis (CoMSA) with modified uniformative variable elimination-PLS (UVE-PLS) method: application to the steroids binding the aromatase enzyme.

Authors:  Jarosław Polanski; Rafał Gieleciak
Journal:  J Chem Inf Comput Sci       Date:  2003 Mar-Apr

6.  Use of variable selection in modeling the secondary structural content of proteins from their composition of amino acid residues.

Authors:  Teuta Pilizota; Bono Lucić; Nenad Trinajstić
Journal:  J Chem Inf Comput Sci       Date:  2004 Jan-Feb

7.  Comparative molecular surface analysis (CoMSA) for modeling dye-fiber affinities of the azo and anthraquinone dyes.

Authors:  Jaroslaw Polanski; Rafal Gieleciak; Miroslaw Wyszomirski
Journal:  J Chem Inf Comput Sci       Date:  2003 Nov-Dec

8.  Modeling steric and electronic effects in 3D- and 4D-QSAR schemes: predicting benzoic pK(a) values and steroid CBG binding affinities.

Authors:  Jaroslaw Polanski; Andrzej Bak
Journal:  J Chem Inf Comput Sci       Date:  2003 Nov-Dec

Review 9.  Self-organizing neural networks for pharmacophore mapping.

Authors:  Jaroslaw Polanski
Journal:  Adv Drug Deliv Rev       Date:  2003-09-12       Impact factor: 15.470

10.  Probability issues in molecular design: predictive and modeling ability in 3D-QSAR schemes.

Authors:  Jaroslaw Polanski; Rafal Gieleciak; Andrzej Bak
Journal:  Comb Chem High Throughput Screen       Date:  2004-12       Impact factor: 1.339
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  3 in total

1.  Multivariate optimization in the biosynthesis of a triethanolamine (TEA)-based esterquat cationic surfactant using an artificial neural network.

Authors:  Hamid Reza Fard Masoumi; Anuar Kassim; Mahiran Basri; Dzulkifly Kuang Abdullah; Mohd Jelas Haron
Journal:  Molecules       Date:  2011-06-29       Impact factor: 4.411

Review 2.  Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?

Authors:  Andrzej Bak
Journal:  Int J Mol Sci       Date:  2021-05-14       Impact factor: 5.923

3.  Towards Intelligent Drug Design System: Application of Artificial Dipeptide Receptor Library in QSAR-Oriented Studies.

Authors:  Andrzej Bak; Violetta Kozik; Malgorzata Walczak; Justyna Fraczyk; Zbigniew Kaminski; Beata Kolesinska; Adam Smolinski; Josef Jampilek
Journal:  Molecules       Date:  2018-08-06       Impact factor: 4.411
  3 in total

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