Project AlgeThera

Algèbre des molécules thérapeutiques

About the Project

To design a new pharmaceutical molecule, in vitro research first identifies therapeutic targets on which these molecules must act, including the bonds they need to form with other proteins and their cellular activity, which is often challenging to optimize simultaneously. Medicinal biochemists perform this dual optimization in a hands-on, artisanal way, using their expertise and drawing analogies with other molecules that share, to some extent, similar properties. Molecular simulation software assists this design process by predicting affinities, which biochemist experts initially hypothesize. We propose an entirely new approach to systematize this preliminary design of pharmaceutical molecules and to guide experts upstream in their search for molecular composition: using algebraic deconstruction-reconstruction of proteins, driven by desired properties and based on widely available databases of proven pharmaceutical molecules.