Literature DB >> 18301867

Quantitative Series Enrichment Analysis (QSEA): a novel procedure for 3D-QSAR analysis.

Bernd Wendt1, Richard D Cramer.   

Abstract

A novel procedure is proposed for 3D-QSAR analysis. The composition of 16 published QSAR datasets has been examined using Quantitative Series Enrichment Analysis (QSEA). The procedure is based on topomer technologies. A heatmap display in combination with topomer CoMFA and a novel series trajectory analysis revealed critical information for the assembly of structures into meaningful series. Global and local centroid structures can be determined from a similarity distance matrix and build the origins for stepwise model building by increasing the similarity radius around the centroid nucleus. The results indicate that the new procedure allows determination of whether compounds belong to an emerging structure-activity relationship and which compounds can be predicted within reliable limits.

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Year:  2008        PMID： 18301867     DOI： 10.1007/s10822-008-9195-6

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  40 in total

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Authors:  J M Rieger; M L Brown; G W Sullivan; J Linden; T L Macdonald
Journal:  J Med Chem       Date:  2001-02-15       Impact factor: 7.446

2.  Development of quantitative structure-activity relationship and classification models for a set of carbonic anhydrase inhibitors.

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3.  3D-QSAR model of flavonoids binding at benzodiazepine site in GABAA receptors.

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Journal:  J Med Chem       Date:  2001-06-07       Impact factor: 7.446

4.  "Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities.

Authors:  Richard D Cramer; Robert J Jilek; Stefan Guessregen; Stephanie J Clark; Bernd Wendt; Robert D Clark
Journal:  J Med Chem       Date:  2004-12-30       Impact factor: 7.446

5.  Improved CoMFA modeling by optimization of settings.

Authors:  Shane D Peterson; Wesley Schaal; Anders Karlén
Journal:  J Chem Inf Model       Date:  2006 Jan-Feb       Impact factor: 4.956

6.  Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor.

Authors:  W Tong; D R Lowis; R Perkins; Y Chen; W J Welsh; D W Goddette; T W Heritage; D M Sheehan
Journal:  J Chem Inf Comput Sci       Date:  1998 Jul-Aug

7.  Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity.

Authors:  G Klebe; U Abraham; T Mietzner
Journal:  J Med Chem       Date:  1994-11-25       Impact factor: 7.446

8.  On model building in structure-activity relationships. A reexamination of adrenergic blocking activity of beta-halo-beta-arylalkylamines.

Authors:  S H Unger; C Hansch
Journal:  J Med Chem       Date:  1973-07       Impact factor: 7.446

9.  Carbonic anhydrase inhibitors: perfluoroalkyl/aryl-substituted derivatives of aromatic/heterocyclic sulfonamides as topical intraocular pressure-lowering agents with prolonged duration of action.

Authors:  A Scozzafava; L Menabuoni; F Mincione; F Briganti; G Mincione; C T Supuran
Journal:  J Med Chem       Date:  2000-11-16       Impact factor: 7.446

10.  Synthesis and comparative molecular field analysis (CoMFA) of symmetric and nonsymmetric cyclic sulfamide HIV-1 protease inhibitors.

Authors:  W Schaal; A Karlsson; G Ahlsén; J Lindberg; H O Andersson; U H Danielson; B Classon; T Unge; B Samuelsson; J Hultén; A Hallberg; A Karlén
Journal:  J Med Chem       Date:  2001-01-18       Impact factor: 7.446
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  2 in total

1.  R-group template CoMFA combines benefits of "ad hoc" and topomer alignments using 3D-QSAR for lead optimization.

Authors:  Richard D Cramer
Journal:  J Comput Aided Mol Des       Date:  2012-06-04       Impact factor: 3.686

2.  The inevitable QSAR renaissance.

Authors:  Richard D Cramer
Journal:  J Comput Aided Mol Des       Date:  2011-11-30       Impact factor: 3.686
  2 in total

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