Jarada Tamer N, Rokne Jon G, Alhajj Reda
Department of Computer Science, University of Calgary, Calgary, Alberta, Canada.
Department of Computer Engineering, Istanbul Medipol University, Istanbul, Turkey.
J Cheminform. 2020 Jul 22;12(1):46. doi: 10.1186/s13321-020-00450-7.
Drug repositioning is the process of identifying novel therapeutic potentials for existing drugs and discovering therapies for untreated diseases. Drug repositioning, therefore, plays an important role in optimizing the pre-clinical process of developing novel drugs by saving time and cost compared to the traditional de novo drug discovery processes. Since drug repositioning relies on data for existing drugs and diseases the enormous growth of publicly available large-scale biological, biomedical, and electronic health-related data along with the high-performance computing capabilities have accelerated the development of computational drug repositioning approaches. Multidisciplinary researchers and scientists have carried out numerous attempts, with different degrees of efficiency and success, to computationally study the potential of repositioning drugs to identify alternative drug indications. This study reviews recent advancements in the field of computational drug repositioning. First, we highlight different drug repositioning strategies and provide an overview of frequently used resources. Second, we summarize computational approaches that are extensively used in drug repositioning studies. Third, we present different computing and experimental models to validate computational methods. Fourth, we address prospective opportunities, including a few target areas. Finally, we discuss challenges and limitations encountered in computational drug repositioning and conclude with an outline of further research directions.
药物重新定位是指确定现有药物的新治疗潜力并发现针对未治疗疾病的疗法的过程。因此，与传统的从头开始的药物发现过程相比，药物重新定位通过节省时间和成本，在优化新药临床前开发过程中发挥着重要作用。由于药物重新定位依赖于现有药物和疾病的数据，公开可用的大规模生物、生物医学和电子健康相关数据的巨大增长以及高性能计算能力加速了计算药物重新定位方法的发展。多学科研究人员和科学家进行了大量尝试，以不同程度的效率和成功，通过计算研究重新定位药物的潜力，以确定替代药物适应症。本研究综述了计算药物重新定位领域的最新进展。首先，我们强调不同的药物重新定位策略，并概述常用资源。其次，我们总结了在药物重新定位研究中广泛使用的计算方法。第三，我们提出不同的计算和实验模型来验证计算方法。第四，我们探讨潜在机会，包括一些目标领域。最后，我们讨论计算药物重新定位中遇到的挑战和局限性，并以进一步研究方向的概述作为结论。
