Protein-ligand complexes are dynamic, fully-flexible, and are exploring multi-dimensional conformational landscapes associated with low-to-high affinity states. Our research program is devoted:
(i) to the development of new cheminformatics technologies for better characterizing, encoding, and modeling dynamic protein-ligand interactions, and (ii) to the applications of these technologies for revealing the cooperative intermolecular mechanisms and thus informing the design of new bioactive molecules with the desired activity and safety profiles.
To achieve this objective, we focus on the development and implementation of innovative cheminformatics approaches that:
- (i) characterize the two- and three-dimensional properties of molecules,
- (ii) establish and validate accurate quantitative structure-activity relationships (QSAR),
- (iii) use these predictive models in combination with structure-based molecular docking for screening extremely large libraries of virtual compounds and prioritizing hits to be tested experimentally.
Fourches’ research on computer-aided molecular design has important applications to drug discovery, agrochemical development, green chemistry, and biocompatible nanomaterials.