A.T. Balaban; A. Chiriac; I. Motoc; Z. Simon Steric Fit in Quantitative Structure-Activity Relations 9783540097556

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Автор: A.T. Balaban; A. Chiriac; I. Motoc; Z. Simon
Название: Steric Fit in Quantitative Structure-Activity Relations
ISBN: 9783540097556
Издательство: Springer
Классификация:

Физическая химия

Квантовая и теоретическая химия

ISBN-10: 3540097554
Обложка/Формат: Paperback
Страницы: 178
Вес: 0.32 кг.
Дата издания: 01.04.1980
Серия: Lecture Notes in Chemistry
Язык: English
Размер: 244 x 170 x 11
Основная тема: Chemistry
Ссылка на Издательство: Link
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Поставляется из: Германии
Описание: 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 QSARs 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 todays 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 dff 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.

Steric Fit in Quantitative Structure-Activity Relations, A.T. Balaban; A. Chiriac; I. Motoc; Z. Simon