Chemical Structure–Biological Activity Relationships: Quantitative Approaches - 1st Edition - ISBN: 9780080263885, 9781483147857

Chemical Structure–Biological Activity Relationships: Quantitative Approaches

1st Edition

Proceedings of the 3rd Congress of the Hungarian Pharmacological Society, Budapest, 1979

Editors: F. Darvas
eBook ISBN: 9781483147857
Imprint: Pergamon
Published Date: 1st January 1980
Page Count: 400
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Description

Chemical Structure-Biological Activity Relationships: Quantitative Approaches, Volume III, documents the proceedings of the 3rd Congress of the Hungarian Pharmacological Society held in Budapest, 1979. This volume focuses on the methodological aspects of QSAR. It also aims to inform the reader about the QSAR research conducted in East-European countries. This volume contains 38 presentations organized into six sections. Several lecturers deal with ""real prediction"" cases, i.e. activity estimation prior to the synthesis of the compounds. A particularly abundant section is devoted to the question of how the receptor models can be built up by means of QSAR calculations. Other sections present mathematical models and algorithms which could be applied to improve further the effectiveness of QSAR calculations. As another unique feature, a separate section treats the quantitative aspects of peptide structure-activity relationships—a field seemingly backward despite its evident importance. Hydrophobicity and its influence on biological potency along with the relationship of steric properties and biological activity are also discussed.

Table of Contents


Preface

List of Participants

I. Predictive Application of Quantitative Structure-Activity Relationships: Case Studies

QSAR Optimization of Activity, Selectivity and Lack of Depressivity for a Beta-Adrenergic Blocker. (+)-1-Isopropylamino-3-(5-[(2-Endobicyclo [3.1.0] Hex-6-y1)-Ethylcarbamoy]-2-Thiazolyloc)-Propan-2-ol-Maleate

The Use of QSAR in the Synthesis of Anti-Inflammatory Arylaliphatic Acids

BEL FREE: a New Method for Predicting Biological Activity Using Indicator Variables

Quantitative Structure-Activity Studies on Some Piperidino-Acetanilides

Strategy in Drug Research. Structure-Activity Relationships of 11ß-Substituted Progestational Steroids

II. Utilization of QSAR Tools for Investigating Pharmacon-Receptor Interaction

The Role of Anionic Site Effect in Specificity of Cholinesterases

QSAR of Cholinergic Ligand Interactions

QSAR of the Inhibition of Chymotrypsin by Alkyl Phosphonates

7-Substituted-4-Hydroxyquinoline-3-Carboxylic Acids as Dehydrogenase Enzyme Inhibitors

Receptor Site Mapping by Minimal Steric Differences

A Simple Model of Dynamic Receptor Pattern Generation

Theoretical Investigation of the Inhibition of Norepinephrine Reuptake by Phenylethylamine Analogues

III. Mathematical and Computational Tools in QSAR

Chance Factors in QSAR Studies

Interrelationships between Biological Activities from Parallel Tests in Mass Screening

Sample Selection Methods

Factor Analysis of Clinical Data in the Treatment of Cardiovascular Diseases

The MASCA Model of Pharmacochemistry

IV. Structure-Pharmacokinetic Relationships. Physicochemical and other Parameters in QSAR

Quantitative and Structure-Pharmacokinetic Relationships of Sulfonamides

Structure-Pharmacokinetic Correlation for Ester Prodrugs of Oxazepam

Recalculation of Some STERIMOL Parameters

The Correlation of Biological Activities for Alkyl Substituted Systems

The Non-Additivity of π-Values in the Hydrophil Region

The Evaluation of Steric Factors Connected with the Hydrophobic Behavior of Drug Structures

Some Critical Remarks on the Biagi's Method for the Estimation of Lipophilicity of Substances by Means of TLC

Principal Component Analysis of Partition Coefficients in Different Solvent Systems

V. Peptides: Quantitative Aspects of Structure-Activity Relationships

Investigation of Structure-Activity Relationships with Chromogenic Peptidyl Substrates for Proteases

A Specific QSAR Model for Peptides

Empirical Energy Calculations on Some Conformationally Restricted Analogs of Enkephalin

Stereoselectivity and Affinity of Opioid Receptors for Diastereomeric Enkephalins

Effect of the Amino Acid Environment on Enzymatic Action: The Subtilisin Charge-Relay System

VI. QSAR Studies of Compound Series

QSAR in Toxicology

Synthesis and Structure-Activity Relationships of Oxime Ether Derivatives of Saturated Cyclic Ketones

QSAR in the Group of Erythromycin Derivatives

QSAR Study on Diflubenzuron Analogues by Multivariate Methods

Free-Wilson Approach to New Trimethoprim Congeners

Receptor Site Mapping for Cardiotonic Aglycones by the Minimal Steric Difference Method

Quantitative Structure-Activity Relationships in Organotin Compounds - A Comparison of Different Biological Tests

Quantitative Structure-Activity Analysis of Selected ß-Adrenoceptor Antagonists

Biological Activity Index

Compound Index

Index of QSAR Terms

Details

No. of pages:
400
Language:
English
Copyright:
© Pergamon 1980
Published:
Imprint:
Pergamon
eBook ISBN:
9781483147857

About the Editor

F. Darvas