Computation methods for co-crystal screening of APIs

药物制剂的一个很有前途的方法是设计共晶体，以改善活性药物成分(API)的物理化学性质，同时保持其治疗活性。晶体具有改变某些原料药特性的能力，如溶解度、溶出度和稳定性，这些特性在克服与药物输送和生物利用度相关的问题方面发挥了主要作用。然而，目前设计原料药共晶体的方法依赖于耗时且昂贵的基于实验的共晶屏的使用。为了克服这些限制，加拿大最大的仿制药开发商和制造商Apotex Pharmacem寻求开发用于设计原料药共晶体的高通量(HT)筛选方法。这项拟议的研究与布罗克大学合作，旨在开发一种新的基于计算机的方法，通过结合使用统计和量子力学建模方法来进行共晶设计。这些项目成果将是加速配方开发进程的第一步，并允许可靠地预测原料药共晶稳定性。这对Apotex生产创新药物和各种剂型具有广泛的影响，从而进一步确立加拿大在科学、创新和技术方面的全球领先地位。

A promising approach to drug formulation is the design of cocrystals to improve the physicochemicalproperties of active pharmaceutical ingredients (APIs), while maintaining its therapeutic activity. Cocrystalshave the ability to alter certain API characteristics, such as solubility, dissolution, and stability that play a majorrole in overcoming problems associated with drug delivery and bioavailability. However, current approachesfor designing API co-crystals, rely on the use of time-consuming and expensive experimental based co-crystalscreens.To overcome these limitations, Apotex Pharmachem, Canada's largest developer and manufacturer of genericpharmaceuticals seeks to develop high-throughput (HT) screening approaches for designing API co-crystals. Incollaboration with Brock University, the proposed research aims to develop a novel computer-based approachto co-crystal design by using a combination of statistical and quantum mechanical modelling methods. Theseproject outcomes will be the first step towards accelerating the formulation development process and allow forthe reliable prediction of API co-crystal stability. This has wide ranging implications for Apotex to generateinnovative pharmaceuticals and various dosage forms, thus further establishing Canada's place as global leaderin science, innovation, and technology.