Literature DB >> 10584218

Facet diagrams for quantum similarity data.

D Robert1, X Gironés, R Carbó-Dorca.   

Abstract

The objective of this work is to demonstrate that an appropriate treatment of quantum similarity matrices can reveal hidden data grouping related to relevant structural features and even to biological properties of interest. Classical scaling is used here to extract the information contained in the similarity relationships between the elements of a molecular set. Facet theory is invoked to relate, in a qualitative way, the spatial regions to structural characteristics as well as to properties of interest. Two application examples are discussed: the Cramer steroid set and a benzene, toluene and xylene derivatives set.

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Year:  1999        PMID： 10584218     DOI： 10.1023/a:1008039618288

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


  7 in total

1.  A comparative study of isodensity surfaces using ab initio and ASA density functions.

Authors:  X Gironés; L Amat; R Carbó-Dorca
Journal:  J Mol Graph Model       Date:  1998 Aug-Dec       Impact factor: 2.518

2.  Three-dimensional quantitative structure-activity relationships from tuned molecular quantum similarity measures: prediction of the corticosteroid-binding globulin binding affinity for a steroid family.

Authors:  D Robert; L Amat; R Carbó-Dorca
Journal:  J Chem Inf Comput Sci       Date:  1999 Mar-Apr

3.  Molecular quantum similarity measures tuned 3D QSAR: an antitumoral family validation study.

Authors:  L Amat; D Robert; E Besalú; R Carbó-Dorca
Journal:  J Chem Inf Comput Sci       Date:  1998 Jul-Aug

4.  The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids.

Authors:  S Anzali; G Barnickel; M Krug; J Sadowski; M Wagener; J Gasteiger; J Polanski
Journal:  J Comput Aided Mol Des       Date:  1996-12       Impact factor: 3.686

Review 5.  The lateral pressure profile in membranes: a physical mechanism of general anesthesia.

Authors:  R S Cantor
Journal:  Biochemistry       Date:  1997-03-04       Impact factor: 3.162

6.  Transport of steroid hormones: binding of 21 endogenous steroids to both testosterone-binding globulin and corticosteroid-binding globulin in human plasma.

Authors:  J F Dunn; B C Nisula; D Rodbard
Journal:  J Clin Endocrinol Metab       Date:  1981-07       Impact factor: 5.958

Review 7.  Narcosis due to environmental pollutants in aquatic organisms: residue-based toxicity, mechanisms, and membrane burdens.

Authors:  A P van Wezel; A Opperhuizen
Journal:  Crit Rev Toxicol       Date:  1995       Impact factor: 5.635
  7 in total
  2 in total

1.  Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study.

Authors:  X Gironés; A Gallegos; R Carbó-Dorca
Journal:  J Comput Aided Mol Des       Date:  2001-12       Impact factor: 3.686

2.  Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity.

Authors:  A Gallegos; D Robert; X Gironés; R Carbó-Dorca
Journal:  J Comput Aided Mol Des       Date:  2001-01       Impact factor: 3.686
  2 in total

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