Computational screening of crystal co-formers

固态制药公司（SSPI）已经确定，工程活性成分的稳定共晶体是制药行业的一个新兴主题，具有重大的医学意义。目前，他们的研究人员依靠 ** 经验和直觉来选择有前途的晶体共形成物用于给定的药物分子。然而，基于计算预测的共晶选择方法将在竞争中提供相当大的优势，使他们能够在药物共晶的开发中发挥国际领导作用。由于计算的复杂性和 ** 筛选和评分问题的特殊性，SSPI或其竞争对手都没有技术专长来开发这样的 ** 方法。因此，SSPI与约翰逊集团进行了接洽，以应对这一挑战，因为PI在分子间相互作用研究的计算方法开发方面处于世界领先地位，并且在分子晶体的应用方面拥有丰富的经验。通过与SSPI的协商，我们建议开发一个 ** 有效的计算协议，使用色散校正的密度泛函理论，筛选和评分 ** 潜在的晶体共形成者。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，为他们在药物 ** 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.