Pharmaceutical Statistics Using SAS

3.1. Introduction

Computational models are used in many stages of drug discovery to predict structure activity and property relationships. The models built are based on the principle that compounds with similar structures are expected to have similar biological activities (Golbraikh and Tropsha, 2002). In the early stage of drug discovery, high throughput screens are used to identify a compound's activity against a specific target. Computational models used at this stage need to predict a compound's activity but the model does not need to be interpretable. Once a series of compounds has been identified as being active against the biological target, then the goal is to optimize the compound in terms of structure properties such as solubility, ...