Crystal structure prediction is changing from basic science to applied technology

Abstract

Over the past three decades, the development of methods for Crystal Structure Prediction (CSP) has primarily been curiosity-driven. Because of the obvious potential for economic gain from CSP, commercial interests can be assumed to eventually take over as the main driving force of development. We argue that this transition is happening right now, not only for commercial CSP providers, but also for consumers within industry. In the context of industry-wide efforts, we describe the exploration in CSP research and algorithm development by one large pharmaceutical company, Eli Lilly and Company, and the impact that this has had on experimental solid form screening and selection. We expect that, once CSP is sufficiently reliable and automated, it will become a standard tool for analytical chemistry, on par with X-ray diffraction, calorimetry and spectroscopy.