Screen shot from the package |
This package aims to cover the basics of drug design
using Quantitative Structure Activity Relationships (QSARs).
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. |