Substructural Qsar Approaches and Topological Pharmacophores

By Franke, Rainer

Book Id: WPLBN0000043736
Format Type: PDF eBook
File Size: 1.1 MB
Reproduction Date: 2005

Title:	Substructural Qsar Approaches and Topological Pharmacophores
Author:	Franke, Rainer
Volume:
Language:	English
Subject:	Government publications, United Nations., United Nations. Office for Disarmament Affairs
Collections:	Government Library Collection, Disarmament Documents
Historic Publication Date:
Publisher:	United Nations- Office for Disarmament Affairs (Unoda)


Citation APA MLA Chicago Franke, R. (n.d.). Substructural Qsar Approaches and Topological Pharmacophores. Retrieved from http://self.gutenberg.org/

Description
Government Reference Publication

Excerpt
Excerpt: Quantitative structure-activity relationships (QSARs) have become an indispensable tool to rationalize the interaction of chemical compounds with living matter. The basic philosophy of QSAR methods is to draw conclusions by analogy assuming that similarity of drugs with respect to certain chemical properties will result in similar biological responses. The problem, then, is to determine what these properties are and how they are connected with the biological activity of interest. To this end a set of compounds with known biological activities (which will be called a training series throughout this paper) is analyzed. The principal steps are always roughly the same. First, a set of chemical descriptors is selected so that all chemical properties of the compounds that may be important for their biological action are believed to be adequately characterized. The values of all these descriptors are then collected or evaluated for all compounds of the training series and fed into a computer together with the corresponding biological activity data. The computer compares and connects the descriptors and activities by means of a suitable algorithm until a QSAR is found. In the broadest sense, a.