Driving Aspirational Process Mass Intensity Using Simple Structure-Based Prediction

An important metric for gauging the impact that a synthetic route has on chemical resources, cost, and sustainability is process mass intensity (PMI). Calculating overall PMI or step-PMI given synthesis from description more common across pharmaceutical industry, especially in chemistry departments. As with other companies, our company established strong track record of delivering Corporate Sustainability goals, being recognized eight EPA Green Chemistry Challenge Awards last 15 years, we show how these routes help define aspirational targets. While green principles optimizing developing sustainable processes, key challenge field defining what “good” molecule looks like its structure alone. existing tool chemists have at their disposal to predict requires be provided proposed (e.g., via retrosynthetic analysis) which then enables practitioners compare predicted PMIs between routes. We developed SMART-PMI (in-Silico MSD Aspirational Research Tool) complement tools by predicting molecular Using only 2D structure, can generate measure complexity weight. predictions correlate historical data company’s clinical commercial portfolio processes. From this prediction, target ranges termed “Successful”, “World Class”, “Aspirational” PMI. The goal range set floor provide ambitious targets drive innovative chemistry. model, develop strategies make biggest innovation processes leads better PMIs, turn, ever aggressive model. potential SMART-PMI, combination tools, industry-wide discussed.