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.

中文翻译：

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晶体结构预测正在从基础科学转变为应用技术

在过去的三十年中，晶体结构预测（CSP）方法的开发主要由好奇心驱动。由于CSP具有明显的经济利益潜力，因此可以假定商业利益最终将接管其发展的主要动力。我们认为这种转变目前正在发生，不仅对于商业CSP提供者，而且对于行业内的消费者也是如此。在整个行业的努力背景下，我们描述了一家大型制药公司Eli Lilly and Company在CSP研究和算法开发方面的探索，以及这对实验性固体形式筛选和选择的影响。我们期望，一旦CSP具有足够的可靠性和自动化程度，它将成为与X射线衍射相媲美的分析化学的标准工具，