Steric Fit in Quantitative Structure-Activity Relations

A. T. Balaban

ISBN 10: 3540097554 / ISBN 13: 9783540097556

Published by Springer, Springer, 1980

About this Item

Druck auf Anfrage Neuware - Printed after ordering - Although the importance of steric fit for receptor-effector 1 interactions was recognized since Emil Fischer proposed his 'lock and key' theory, the whole area of steric properties is still in a very 2-4 early stage of development. We have a fairly good idea about el- tronic and hydrophobic parameters, but it is not easy to describe ste ric shapes of molecules without a large number of data. There are se veral cases of good QSAR's developed for rather large series of mole- 5 cules without steric parameters - for example see papers by Hansch , 6 or Franke , but the state of steric parameters is nevertheless one of the most important drawbacks, especially concerning the ability of en compassing, within a single QSAR, molecules of different shapes and stereoisomers. From today's steric parameters, one may mention the 7 Taft parameters E ' which gave good results in organic chemistry, the S 8 10 ra th er cum b ersome way 0 f measurIng s h ape d'ff I ere h ces 0 f Amoore - and , 11 12 AllInger ,and the L, B -B parameters of Verloop 1 4 The work described here consists of two types of approaches to the steric fit problem. The first approach consists of developing new parameters to describe different characteristics of the molecular shape (i. e. , branching, bulkiness); this is done by means of topological in dices.

Seller Inventory # 9783540097556

Bibliographic Details

• Title: Steric Fit in Quantitative Structure-Activity Relations
• Publisher: Springer, Springer
• Publication Date: 1980
• Language: English
• ISBN 10: 3540097554
• ISBN 13: 9783540097556
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 244W x 170H x 11D millimeters 244 millimeters width by 170 millimeters height by 11 millimeters depth
• Weight: 349 grams

About this title

Synopsis

Although the importance of steric fit for receptor-effector 1 interactions was recognized since Emil Fischer proposed his "lock and key" theory, the whole area of steric properties is still in a very 2-4 early stage of development. We have a fairly good idea about el- tronic and hydrophobic parameters, but it is not easy to describe ste- ric shapes of molecules without a large number of data. There are se- veral cases of good QSAR's developed for rather large series of mole- 5 cules without steric parameters - for example see papers by Hansch, 6 or Franke, but the state of steric parameters is nevertheless one of the most important drawbacks, especially concerning the ability of en- compassing, within a single QSAR, molecules of different shapes and stereoisomers. From today's steric parameters, one may mention the 7 Taft parameters E ' which gave good results in organic chemistry, the S 8 10 ra th er cum b ersome way 0 f measurIng - s h ape d'ff I ere h ces 0 f Amoore - and, 11 12 AllInger, and the L, B -B parameters of Verloop 1 4 The work described here consists of two types of approaches to the steric fit problem. The first approach consists of developing new parameters to describe different characteristics of the molecular shape (i. e., branching, bulkiness); this is done by means of topological in- dices.