Computational screening of crystal co-formers

晶体共形成剂的计算筛选

• 批准号: 532625-2018
• 负责人: Johnson, Erin
• 金额: $ 1.82万
• 依托单位: Dalhousie University
• 依托单位国家: 加拿大
• 项目类别: Engage Grants Program
• 财政年份: 2018
• 资助国家: 加拿大
• 起止时间: 2018-01-01 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=654728
• 关键词: Computational; screening; crystal; co; formers

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.

Solid State Pharma Inc.（SSPI）已经确定，有效成分的工程稳定的共结晶是制药行业中的一个不断增长的主题，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辅助剂，以与给定的药物分子一起使用。由于**筛选和评分问题的计算复杂性和专业性质，SSPI或其竞争对手都没有技术专长来开发这种**方法。因此，SSPI已与Johnson Group接触以应对这一挑战，因为PI是用于研究分子间相互作用的开发计算方法的领导者，并且具有广泛的**在分子晶体上的应用经验。通过与SSPI的协商，我们建议使用分散校正的密度功能理论开发**有效的计算方案，以筛选和分数**潜在的晶体共同形象。然后，SSPI将使用此协议在每个共晶**筛选项目中指导他们的实验，从而为他们在药品**共晶工程领域具有显着的竞争优势。