Computer aided framework for designing bio-based commodity molecules with enhanced properties

Abstract

We investigate the use of computer aided molecular design (CAMD) approach for enhancing the properties of existing molecules by modifying their chemical structure to match target property values. The activity of tailoring molecules requires to aggregate knowledge disseminated across the whole chemical enterprise hierarchy, from the manager level to the chemists and chemical engineers, with different backgrounds and perception of what the ideal molecule would be. So, we propose a framework that allows the search to be successful in matching all requirements while capitalizing this knowledge spread among actors with different backgrounds with the help of SBVR (Semantics of Business Vocabulary and Rules) and OCL (Object Constraint Language). In the context of using biomass as the feedstock, we discuss the coupling of CAMD tools with computer aided organic synthesis tools so as to propose enhanced bio-sourced molecule candidates which could be synthesized with eco-friendly pathways. Finally, we evaluate the sustainability of the molecules and of the whole decision-process as well. Specific applications that concern the use of bio-sourced molecules are presented: a case of typical derivatives of chemical platform molecules issued from the itaconic acid to substitute N-methyl-2-pyrrolidone NMP or dimethyl-formamide DMF solvents and a case of derivatives of lipids to be used a biolubricants.