Department of Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, Buffalo, NY, USA.
Department of Biomedical Informatics, Jacobs School of Medicine and Biomedical Sciences, University at Buffalo, Buffalo, NY, USA.
Drug Discov Today. 2022 Jan;27(1):49-64. doi: 10.1016/j.drudis.2021.08.002. Epub 2021 Aug 13.
Drug-repurposing technologies are growing in number and maturing. However, comparisons to each other and to reality are hindered because of a lack of consensus with respect to performance evaluation. Such comparability is necessary to determine scientific merit and to ensure that only meaningful predictions from repurposing technologies carry through to further validation and eventual patient use. Here, we review and compare performance evaluation measures for these technologies using version 2 of our shotgun repurposing Computational Analysis of Novel Drug Opportunities (CANDO) platform to illustrate their benefits, drawbacks, and limitations. Understanding and using different performance evaluation metrics ensures robust cross-platform comparability, enabling us to continue to strive toward optimal repurposing by decreasing the time and cost of drug discovery and development.
药物再利用技术的数量正在增加并逐渐成熟。然而，由于缺乏对性能评估的共识，彼此之间以及与现实之间的比较受到阻碍。这种可比性对于确定科学价值和确保只有来自药物再利用技术的有意义的预测才能通过进一步验证和最终用于患者是必要的。在这里，我们使用我们的 2.0 版本的Shotgun 药物再利用计算分析新药物机会（CANDO）平台来回顾和比较这些技术的性能评估指标，以说明它们的优点、缺点和局限性。理解和使用不同的性能评估指标可以确保跨平台的稳健可比性，使我们能够继续通过减少药物发现和开发的时间和成本来努力实现最佳的药物再利用。
