Some Comments on Possible Types of Analogy Models in the Study of Relations Between Chemical Structure and Biological Activity

Abstract

The use of mathematical and statistical models*** in the investigation of real world phenomena has several advantages. It provides a simple and accurate way to summarise and present the data resulting from an investigation. In addition, the use of models simplifies the task to extract the optimal information from the data and thus also makes it easier to draw correct conclusions from the behaviour of the investigated phenomenon as revealed by the data. Moreover, if a good model is found for a phenomenon, this model can sometimes be used to make predictions of the behaviour of the phenomenon in situations not yet experimentally investigated — a very important application in the field of drug design. Finally, in fortunate cases, the use of quantitative models can help the investigator to reach a better understanding of the phenomenon of interest.

Supported by grants from the Swedish Natural Science Research. Council and Institute of Applied Mathematics, Stockholm, Sweden.