Computational screening of crystal co-formers

Solid State Pharma Inc.(SSPI)已经确定，设计稳定的活性成分共晶体在制药行业是一个新兴的**话题，具有重大的医学意义。目前，他们的研究人员依靠**经验和直觉来选择与给定药物分子一起使用的有希望的晶体异构体。**然而，基于计算预测的共形体选择方法将提供比他们的竞争对手更大的**优势，使他们能够在**药物共晶体的开发中发挥国际领先作用。由于**筛选和评分问题的计算复杂性和专业性，SSPI和他们的竞争对手都没有开发这样的**方法的技术专长。因此，SSPI联系了Johnson团队来应对这一挑战，因为PI是研究分子间相互作用的开发计算方法的世界领先者，并在分子晶体应用方面拥有丰富的**经验。通过与SSPI的协商，我们建议开发一种**高效的计算协议，使用色散修正的密度泛函理论来筛选和评分**潜在的晶体异构体。然后，SSPI将使用该协议指导他们在每个共晶**筛选项目中的实验，为他们在制药**共晶工程领域提供显著的竞争优势。

Solid State Pharma Inc. (SSPI) has identified that engineering stable co-crystals of active ingredients is a rising**topic in the pharmaceutical industry, with significant medical implications. Presently, their researchers rely on**experience and intuition to select promising crystal co-formers for use with a given pharmaceutical molecule.**However, a method for co-former selection based on computational predictions would provide a considerable**edge over their competition, allowing them to take an international leadership role in the development of**pharmaceutical co-crystals. Due to the computational complexity and specialized nature of the problem of**screening and scoring, neither SSPI or their competitors have the technical expertise to develop a such a**method. SSPI has consequently approached the Johnson group to address this challenge, as the PI is a world**leader in the development computational methods for the study of intermolecular interactions and has extensive**experience with applications to molecular crystals. Through consultation with SSPI, we propose to develop an**efficient computational protocol, using dispersion-corrected density-functional theory, to screen and score**potential crystal co-formers. SSPI will then use this protocol to guide their experiments in every co-crystal**screening project, providing them with a significant competitive advantage in the field of pharmaceutical**co-crystal engineering.