Discriminant analysis of the relation between physical properties and the inhibition of monoamine oxidase by aminotetralins and aminoindans

Martin, Yvonne C.; Holland, James B.; Jarboe, Charles H.; Plotnikoff, Nicholas P.

doi:10.1021/jm00250a008

Cited by 71 publications

(29 citation statements)

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“…Imidazolium chlorides are divided into five classes of antifungal activity (yt, i = 1, ..., 5). The classes correspond to the following ranges of the MIC, for classification Y1: class y1, very good, MIC i 10 mg/L; class y2, good, 10 mg/L < MIC < 50 mgL; class y3, average, 50 mg/L i MIC < 200 mg/L; class y4, weak, 200 mgL i MIC < 500 mg/L; class y5, very weak, MIC 2 500 mg/L.…”

Section: Methodsmentioning

confidence: 99%

Rough Sets in the Analysis of the Structure–Activity Relationships of Antifungal Imidazolium Compounds

Krysiński

1995

Journal of Pharmaceutical Sciences

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Section: Methodsmentioning

confidence: 99%

Rough Sets in the Analysis of the Structure–Activity Relationships of Antifungal Imidazolium Compounds

Krysiński

1995

Journal of Pharmaceutical Sciences

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“…Other methods have also been developed and applied to the study of QSAR (102), including pattern recognition (199)(200)(201)(202)(203)(204)(205)(206), cluster analysis (207,208), and discriminant analysis (204,209,210,211). Pattern recognition refers to a collection of methods used to detect relationships (i.e., patterns) within a large number of observations which simultaneously depend on many variables.…”

Section: Methods In Qsarmentioning

confidence: 99%

Parameters and Methods in Quantitative Structure-Activity Relationships

Osman

Weinstein

Green

1979

ACS Symposium Series

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In studies of quantitative structure activity relationships (QSAR), the relative potencies of a series of drugs are subjected to analysis with the hope that biological potency will be described by a mathematical equation. QSAR is an actuarial or statistical method in which only objective data are used with no intrusion of models or mechanistic hypotheses. The equation that is obtained not only accounts for the relative potencies of the compounds, but from it are deduced predictions of the potencies of untested compounds; if the equation is valid, the predictions are ineluctable. The method thus has the capacity of yielding new (structurally related) drugs with desired potency, perhaps drugs with enhanced selectivity or fewer side effects.Further, in the method that is most widely used, the equation contains a parameter(s) that reflects a property related to the structural characteristics of the molecules. Therefore, the equation has often been assumed to provide insight into mechanisms that determine the action of drugs. In fact, the parameters that account for the biological potency are usually not truly empirical, observed entities, but rather abstractions. These parameters are frequently reified, burdened with a concrete meaning they were not designed to bear, and in this process the true molecular mechanisms may become obfuscated. Further, to infer a mechanism from a correlation is to assume that the correlation implies a causal relationship between the dependent and independent variables, when in fact the two may be conjoint but not causally related. Causality can be inferred only if a testable mechanistic hypothesis is offered that relates the correlation parameters to the observed biological activity.The attempt to correlate biological activity with chemical structure in quantitative terms assumes that a functional dependence exists between the observed biological response and certain physicochemical properties of molecules. Without a mechanistic model one obtains it by an empirical correlation. A rational way to define such empirical relationships is within the extrathermodynamic approach (1). Although extrathermodynamic relationships 0-8412-0521-3/79/47-112-021$13.55/0

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“…An early example of the use of discriminant analysis in QSAR involved inhibition of the enzyme monoamine oxidase (MAO) by derivatives of aminotetralins and aminoindans shown in Figure 7.2 ( [2], see also Section 5.5).…”

Section: Discriminant Analysismentioning

confidence: 99%

Supervised Learning

Livingstone

2009

A Practical Guide to Scientific Data Analysis

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Discriminant analysis of the relation between physical properties and the inhibition of monoamine oxidase by aminotetralins and aminoindans

Cited by 71 publications

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Rough Sets in the Analysis of the Structure–Activity Relationships of Antifungal Imidazolium Compounds

Rough Sets in the Analysis of the Structure–Activity Relationships of Antifungal Imidazolium Compounds

Parameters and Methods in Quantitative Structure-Activity Relationships

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