Philip S. Magee: a life in QSAR

Charton, Marvin

doi:10.1007/s10822-007-9153-8

Cited by 2 publications

(2 citation statements)

References 14 publications

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“…In this study we did not enter into the details of the nature of the MC indices and their physical interpretation, as this subject, which was not an aim of this paper, has been thoroughly studied by other authors. 7,9,[43][44][45][46][47][48] Let me close this article with a remark by I. Stewart: 49 ''People often misunderstand the restless search for new formulations, new viewpoints, and new ways of seeing old results. It's true that there's no point in reformulating a problem if, at the end of the day you learn nothing new about it.…”

Section: Discussionmentioning

confidence: 99%

Model of twelve properties of a set of organic solvents with graph‐theoretical and/or experimental parameters

Pogliani

2009

J Comput Chem

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Twelve properties of a highly heterogeneous class of organic solvents have been modeled with a graph-theoretical molecular connectivity modified (MC) method, which allows to encode the core electrons and the hydrogen atoms. The graph-theoretical method uses the concepts of simple, general, and complete graphs, where these last types of graphs are used to encode the core electrons. The hydrogen atoms have been encoded by the aid of a graph-theoretical perturbation parameter, which contributes to the definition of the valence delta, delta(v), a key parameter in molecular connectivity studies. The model of the twelve properties done with a stepwise search algorithm is always satisfactory, and it allows to check the influence of the hydrogen content of the solvent molecules on the choice of the type of descriptor. A similar argument holds for the influence of the halogen atoms on the type of core electron representation. In some cases the molar mass, and in a minor way, special "ad hoc" parameters have been used to improve the model. A very good model of the surface tension could be obtained by the aid of five experimental parameters. A mixed model method based on experimental parameters plus molecular connectivity indices achieved, instead, to consistently improve the model quality of five properties. To underline is the importance of the boiling point temperatures as descriptors in these last two model methodologies.

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Section: Discussionmentioning

confidence: 99%

Model of twelve properties of a set of organic solvents with graph‐theoretical and/or experimental parameters

Pogliani

2009

J Comput Chem

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“…However, it was Blake who noted similar action elicited by salts of isomorphous bases in 1841 [33]. However, it was Blake who noted similar action elicited by salts of isomorphous bases in 1841 [33].…”

Section: Historical Development Of Qsars: a Journey Of Knowledge Enrimentioning

confidence: 98%

Background of QSAR and Historical Developments

Roy

Kar²,

Das³

2015

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment

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Philip S. Magee: a life in QSAR

Abstract: A brief account of the career of Philip S. Magee, a distinguished member of the QSAR community.

Cited by 2 publications

References 14 publications

Model of twelve properties of a set of organic solvents with graph‐theoretical and/or experimental parameters

Model of twelve properties of a set of organic solvents with graph‐theoretical and/or experimental parameters

Background of QSAR and Historical Developments

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