nicolas moitessier



🏢 Otto Maass Chemistry Building


🔬 Thèmes de recherche: medicinal chemistry, drug discovery and development, software development, asymmetric synthesis, Parkinson’s disease

📚 Publications

Whether it deals with life sciences, materials, or other areas of high impact, molecular discovery remains a long and tedious process. In practice, developing a new anticancer drug, a new catalyst for asymmetric transformations or a new methodology for "green" synthesis takes years. Moitessier's approach is to integrate advanced organic synthesis, computational chemistry, and biological testing to significantly improve the molecular discovery rate. Over the past 15 years, the Moitessier group has built an independent computational platform for drug discovery and development, namely FORECASTER, that includes FITTED, an accurate tool for the docking and virtual screening of ligands to proteins/nucleic acids, and many other tools such as SELECT (search for analogues), REACT2D (combinatorial chemistry) and IMPACTS (site of metabolism of drugs; CYP inhibition and induction). Various applications within our group and with industrial and academic collaborators further confirmed the accuracy of FITTED and the developed concepts. Industrial and academic users (in as many as 49 countries) revealed the impact of this platform, which is available ( This platform is the core technology of Molecular Forecaster, a company Moitessier co-founded in 2010. Molecular Forecaster is a growing company (currently 7 employees) which distributes the software and provide services to academic groups and pharmaceutical companies around the globe. This is a clear indication of the impact of this research which not only led to job creations but also significantly contributes to the pharmaceutical industry ecosystem locally and internationally. Importantly, our computational drug design technology relies on available protein (or RNA/DNA) structures a core expertise of the Centre de recherche en biologie structurale. In addition, we have reported several successful developments of chiral scaffolds (organic synthesis) and their applications to the synthesis of constrained potential drugs. Combining these synthetic methodologies and protein structures with FORECASTER, we devised several potential potent enzyme inhibitors. For example, our search for POP inhibitors culminated with nanomolar and subnanomolar inhibitors which were found to reduce the aggregation of α-synuclein in living neurons, a hallmark of Parkinson's disease. Similarly, we applied a similar strategy and designed and synthesized potent inhibitors (active on infected cells) of SARS-CoV2 3CLpro and PLpro, two viral enzymes essential for viral replication. These successful drug development programs would have not been possible without either the software, the structures or organic synthesis expertise.