Programmed by :
Joe Cutting
Subject Specialists :
Cristina De Matteis,
Nick Shaw,
Julie Calder
This package aims to cover the basics of drug design using Quantitative Structure Activity
Relationships (QSARs).
A screen from the package
Contents
- Introduction to QSAR
- The Hammett Substituent Constant
- More Substituent Constants
- Hansch Analysis
The package introduces the concept together with practicalities such as
what a QSAR can and cannot be used for and how one is generated using multiple linear
regression techniques.
The package then goes on to cover the theoretical basis behind several substituent constants, that is
:-
- The Hammett electronic substituent constant (s).
- Variants on the Hammett electronic substituent constant (s-,s+ and s*).
- The Taft steric substituent constant (Es).
- The Hansch / Fujita hydrophobicity substituent constant (p).
The aim of the package is not to teach students "all there is to know" about QSARs but rather to give
them a gentle introduction to the basic concepts behind the subject, in particular the mathematics
which they tend to find difficult.
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Hardware and Software Requirements
Windows Version
The package is supplied on a CD-ROM Installation Disc and can be installed to a local hard disc or network drive.
The minimum requirement is a PC with 100MHz Pentium processor , 8Mb of RAM and a VGA monitor capable
of displaying 16-bit color (65, 536 colors) at 640 x 480 resolution. The program is 32-bit and is compatible with Windows 95, 98 and NT.
Web Version
The package is supplied on a CD-ROM Installation Disc for installation to a web server. The software runs on PC clients only. The minimum requirement is a 200MHz Pentium processor with 32Mb of RAM and a Super VGA monitor capable of displaying 16-bit color (65,536 colors) at 800 x 600 resolution. The program is compatible with both Netscape Navigator 4.x and Internet Explorer 4 or better and requires Java and Javascript to be enabled on browsers.
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![[Screenshot]](qsar.gif)