Evolutionary Molecular Design™ (EMD) was invented in 1992 by Professor Jonathan Schmidt of the Department of Environmental Biology at the University of Guelph. The initial impetus for the invention derived from his interest in the developing field of artificial life theory and his conviction that new methods of computationally modeling virtual evolutionary processes could be applied to weed discovery and optimization. Using the evolution of biological receptors as a guide, Prof. Schmidt postulated that computer simulations of this process could be used to uncover relationships between molecular structure and pharmacological activity. This information could in turn be used in the deliberate design of new structures with similar or enhanced activity.

From 1992 to 1994, drawing upon his diverse background in neurophysiology, computer science and natural product chemistry, Prof. Schmidt set out to develop a computational process that would provide an alternative to both random screening and drug design based on structurally-characterized biological receptors. From the outset, the generation of novel chemical structures was emphasised as a means to enhance therapeutic profile, optimize bioavailability and improve synthetic accessibility.

In September 1994, Prof. Schmidt completed the first working prototype of the EMD software, which included the key algorithms for evolving computational models of biological receptors and an evolutionary method of constructing novel chemical structures. The invention was formally disclosed to the University of Guelph in December 1994 and a U.S. patent application was submitted on June 7, 1995. The patent issued in December 1997 (U.S. Patent # 5,699,268). The invention is also the subject of additional PCT and U.S. patent filings.