Computational Framework for the Identification of Bioprivileged Molecules

Bioprivileged molecules are biology-derived chemical intermediates that can be efficiently converted to a diversity of chemical products including both novel molecules and drop-in replacements. Bridging chemical and biological catalysis by bioprivileged molecules provides a useful and flexible new paradigm for producing biobased chemicals. However, the discovery of bioprivileged molecules has been demonstrated to require extensive experimental effort over a long period of time. In this work, we developed a computational framework for identification of all possible C6HxOy molecules (29252) that can be honed down to a manageable number of candidate bioprivileged molecules based on analysis of structural features, reactive moieties, and reactivity of species, and the evaluation of the reaction network and resulting products based on automated network generation. Required input is the structure data file (SDF) of the starting molecules and the reaction rules. On-the-fly estimation of thermodynamics by a group...