Modelling the pharmacological screening: controlling the processes and the chemical, biological and experimental information

Abstract

Why undertake modelling of the screening process? Although the screening of bioactive molecules does not always fall into the category of being high-throughput (‘only’ several tens of thousands of molecules screened at a time in pharmacological screens within academic laboratories), the quantity of data generated is significant. Does one wish to save the raw results and the parameters of these experiments? On the scale of a single screen, the analysis of the raw data and the identification of potential hits can potentially be carried out with the help of a simple spreadsheet (the most popular being supplied as part of office software along with word processing programs). Such a ‘manual’ solution is already more difficult to establish when the user wishes to understand particular results by correlating them with different parameters such as the molecular structures or the experimental conditions.