Crystal structure prediction is changing from basic science to applied technology

• DOI: 10.1039/c8fd00033f
• Publication Date: 2018-03-29T14:04:15Z
• Authors: Jonas Nyman; Susan M. Reutzel-...
• Keywords: Curiosity

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