Multidimensional Pharmacochemistry - 1st Edition - ISBN: 9780124650206, 9780323150477

Multidimensional Pharmacochemistry

1st Edition

Design of Safer Drugs

Authors: Peter Mager
eBook ISBN: 9780323150477
Imprint: Academic Press
Published Date: 22nd January 1985
Page Count: 434
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Multidimensional Pharmacochemistry: Design of Safer Drugs deals with techniques based on the theory of simultaneous statistical inference and the qualitative rules that can be applied in solving problems of high toxicity. This book points out that the multidimensional view of data analysis can be applied to solve problems in medicinal chemistry. Investigators use different approaches; a certain procedure can prove to be the most beneficial for a specific drug design. This text presents the theoretical assumptions that mathematicians make to derive the basis for their multivariate techniques. This book also describes, in nonmathematical terms, a set of methods that are valuable, as well as explain the different designs by using numerical examples. According to E.J. Ariens, drug action involves the pharmaceutical, pharmacokinetic-toxokinetic, and pharmacodynamics-toxodynamic phases. The multivariate structure-activity analysis (MASCA) Model of Pharmacochemistry is a highly unified multivariate approach to drug design. To develop a multidimensionally oriented pharmacology, the book notes that the investigator can use the "dynamic structure-activity analysis." This entails the experimentalist and chemist using quantitative approaches and intuitive elements from a small number of compounds toward larger groups, with successive changes being inputted in the desired biological activity. This book is strongly recommended for toxicologists, pharmacologists, applied mathematicians, medicinal and agricultural chemists.

Table of Contents


Introductory Remarks

1 Some Aspects of Medicinal Chemistry Today

I. The Scientific Aspect

II. The Multidimensional View

III. Innovation Problems in Drug Design and Public Opinion

2 Biochemical-Pharmacological Design

I. Ariëns's Three Phases of Drug Action

II. Spanning Biosystem-Parameter Space

III. Influencing the Pharmacokinetic-Toxokinetic Phase through Molecular Manipulation

IV. The Pharmacodynamic-Toxodynamic Phase

V. Pharmacological-Toxicological Data Banks

VI. Concluding Remarks

3 Underlying Theory of Multivariate Statistics

I. Definition of Statistical Terms

II. The Structure of a Multivariate Design

III. The MASCA Approach

IV. If Many Biological Responses Must Be Analyzed, Why Can Many Univariate Approaches Not Be Employed?

V. Multivariate Test Criteria and Significance Points

VI. Requirements and Robustness of Multivariate Approaches

VII. Operator Equations

VIII. Recognition and Predictability

IX. Concluding Remarks

4 Multivariate Bioassay

I. General Remarks

II. One-Group Case: Repeated Measurements

III. Test on Outliers

IV. One-Group Case: Probabilistic Principal Component Analysis (PRINCO)

V. Two-Group Case: Fixed Factors

VI. Two-Group Case: Repeated Measurements

VII. One-Way Classification of Multivariate Variance Analysis (MANOVA)

VIII. Two-Way Classification of MANOVA

IX. Multivariate Correlation and Regression Analysis (KANORA)

X. Multivariate Covariance Analysis (MACOVA)

XI. Multivariate Autocorrelation (MARA)

XII. Analysis of Discrete Data

XIII. Concluding Remarks

5 Unity through Diversity

I. Goal of the Analysis





6 Physicochemical Parameters

I. Synthesis Design

II. Molecular Structure Coding

III. "Multidimensionality" in Describing Substituent Effects

IV. Physicochemical Data Banks

V. Concluding Remarks

7 The Multivariate Quantitative Structure-Activity Relationship

I. Introduction to Univariate QSAR

II. Principal Component Regression Analysis (PCRA)

III. Overall-Response (OR) Parameter Analysis

IV. KANORA Applied to QSAR

V. Generalized Parabolic Model (Response Surface Optimization)

VI. Grouped Observations

VII. Summary

8 Discussions and Future Perspectives in Multidimensional Pharmacochemistry




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© Academic Press 1984
Academic Press
eBook ISBN:

About the Author

Peter Mager

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