Zhu Jingyu, Wang Junmei, Yu Huidong, Li Youyong, Hou Tingjun
Institute of Functional Nano & Soft Materials, Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, PR China.
Comb Chem High Throughput Screen. 2011 Jun 1;14(5):362-74. doi: 10.2174/138620711795508368.
Unfavorable oral bioavailability is an important reason accounting for the failure of the drug candidates. Considering the lack of in vitro high-throughput screening assay for oral bioavailability, it is critical to develop in silico models for early predictions of oral bioavailability. In this review, we summarize present knowledge and recent progress related to the in silico prediction of oral bioavailability, including the current available datasets of oral bioavailability in human, the roles of physiochemical properties contributing to oral bioavailability, and the available theoretical models to predict oral bioavailability. Particularly, the regression model recently developed by us was demonstrated, which is based on the largest dataset of oral bioavailability in human. Although promising progress has been made recently, it is still indispensable to improve the accuracy of the models to predict oral bioavailability.
口服生物利用度不佳是候选药物失败的一个重要原因。鉴于缺乏用于口服生物利用度的体外高通量筛选测定方法，开发用于早期预测口服生物利用度的计算机模拟模型至关重要。在本综述中，我们总结了与口服生物利用度的计算机模拟预测相关的现有知识和最新进展，包括目前可用的人类口服生物利用度数据集、有助于口服生物利用度的理化性质的作用，以及用于预测口服生物利用度的现有理论模型。特别是，展示了我们最近开发的基于最大的人类口服生物利用度数据集的回归模型。尽管最近取得了有希望的进展，但提高预测口服生物利用度模型的准确性仍然不可或缺。
