Substructural Analysis Techniques for Empirical Structure-Property Correlation. Application to Stereochemically Related Molecular Properties

Adamson, G. W.; Bawden, David

doi:10.1021/ci60022a009

Cited by 8 publications

(5 citation statements)

References 3 publications

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“…At that time Adamson and Bawden published some linear QSAR models based on WLN fragments. 48,50,51,110,111 They have also applied this kind of descriptor for hierarchical cluster analysis and automatic classification of chemical structures. 112 Qu et al 113,114 have developed AES (Advanced Encoding System), a new WLN-based notation encoding chemical information for group contribution methods.…”

Section: Simple Fixed Typesmentioning

confidence: 99%

Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

Baskin¹,

Varnek²

2008

Chemoinformatics Approaches to Virtual Screening

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Section: Simple Fixed Typesmentioning

confidence: 99%

Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

Baskin¹,

Varnek²

2008

Chemoinformatics Approaches to Virtual Screening

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“…From a methodological point of view three types of approaches may be differentiated:* heuristic "activity index" techniques; classification (pattern recognition) methods; and topological pattern finders. This differentiation is not very sharp (especially not between the *There are some applications where substructural features as described in the preceding section are used as variables in multiple regression analysis (17,36,37). This again implies at least in part that a linear additive model is supposed to hold which will be an exception rather than a rule.…”

Section: Principles Of Topological Analysismentioning

confidence: 99%

Substructural QSAR approaches and topological pharmacophores.

Franke¹,

Huebel²,

Streich³

1985

Environ Health Perspect

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For large and diverse data sets, simple QSAR methods based on linear and additive models can no longer be applied. In such cases topological methods using descriptors directly derivable from two-dimensional chemical structures provide a useful alternative. The results of such analyses can be used for lead optimization, to guide biological testing and even aid in the design of novel compounds. Various types of topological descriptors and algorithms are briefly discussed. Which of those is to be selected depends on the objective of the investigation and the properties of the data set. Two new methods, LOGANA and LOCON, are discussed in some more detail. With the help of these methods, substructural patterns ("topological pharmacophores") characteristic of compounds possessing a certain biological property can be evaluated. Both methods are designed in such a way that full use can be made of the data handling capacity of computers while maintaining an optimal impact of the experience of the researcher. They are model-free and do not require any mathematical knowledge. While LOGANA deals with semiquantitative or even qualitative biological data, LOCON can be applied to activity data on a continuous scale. The basic procedure in both cases consists in the stepwise combination of substructural descriptors by the logical operations "and," "or" and "not." With a simple example the utility of the methods is demonstrated.

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“…The method assumes a set of compounds for which property data are already available. These compounds are characterized by fragment substructures automatically generated from either connection tables [4,5] or WLN [1][2][3] structural data. In the former case, the substructures are the small atom-centred and bond-centred fragments which were developed for screening purposes in the substructure search projects described in Section 4, while in the latter they are WLN symbol strings representing various types of chemical functionality.…”

Section: Variety Generationmentioning

confidence: 99%

“…Again, our studies of best-match searching algorithms for bibliographic retrieval [52] have formed the basis for current work on the design of end-user searching systems for chemical structure retrieval [86]: in the case of our comparative studies of hierarchic cluster analysis methods the impetus has been in the opposite direction with the chemical structure studies [83] preceeding those in dual focus continues to the present day, as is evidenced by our current research studies, which are described in detail in a companion paper to this one [64]. 2. Articulated subject index production This work had its origins in a study of the use of the index entries from the printed subject indexes of Chemical Abstracts for retrieval purposes.…”

Section: Introductionmentioning

confidence: 99%

Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985

Lynch

Willett

1987

Journal of Information Science

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This paper discusses research which was carried out at the Department of Information Studies, University of Sheffield in the period 1965 to 1985 into storage and retrieval techniques for databases of textual and chemical structure data. The research includes the development of methods for the automatic production of printed subject indexes and for the indexing and retrieval of chemical structures and chemical reactions, the variety generation method for the analysis, characterization and storage of data in a range of types of textual database, the prediction of biological activity in chemical compounds, and the design of document retrieval systems.the textual context [47]. In large part, these similarities of application arise from the frequency distributions underlying these two types of data, a factor which has become clear from the studies described in Sections 4 and 5 of tlus paper. This

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Substructural Analysis Techniques for Empirical Structure-Property Correlation. Application to Stereochemically Related Molecular Properties

Cited by 8 publications

References 3 publications

Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening

Substructural QSAR approaches and topological pharmacophores.

Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985

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