Racines scientifiques de la conception dite rationnelle de médicaments sur ordinateur : pour une histoire de la modélisation (bio)moléculaire

Abstract

Computational methods have been used in the pre-clinical design of therapeutic molecules since the 1970’s as part of a strategy known as “rational drug design”. An analysis of this approach is developed. Two contextualisations of these practices are then offered. First, some results of the historiography of medicine help to clarify the particular doctrine of drug to which this strategy is linked. Secondly, since the declared-rationality of this approach is based on scientific tools developed in (bio)chemistry, an analysis of their epistemological status is led by studying their emergence. This helps to understand the specific features that the rationality conveyed by these computational tools entails (a special representation of matter whose validity is only pragmatic, use of a large number of empirical data, use of different types of approximations and estimations spread within computer programs). We stress the importance of computers in the standardization of these methods.