Recent developments of in silico predictions of oral bioavailability

Jingyu Zhu, Junmei Wang, Huidong Yu, Youyong Li, Tingjun Hou

Research output: Contribution to journalArticlepeer-review

37 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)362-374
Number of pages13
JournalCombinatorial Chemistry and High Throughput Screening
Issue number5
StatePublished - Jun 1 2011


  • ADME/T
  • Firstpass metabolism
  • Fractional absorption
  • Intestinal absorption
  • Oral bioavailability
  • Pharmacokinetics

ASJC Scopus subject areas

  • Drug Discovery
  • Computer Science Applications
  • Organic Chemistry


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