title: Advances in computationally modeling human oral bioavailability.
abstract: Although significant progress has been made in experimental high throughput screening (HTS) of ADME (absorption, distribution, metabolism, excretion) and pharmacokinetic properties, the ADME and Toxicity (ADME-Tox) in silico modeling is still indispensable in drug discovery as it can guide us to wisely select drug candidates prior to expensive ADME screenings and clinical trials. Compared to other ADME-Tox properties, human oral bioavailability (HOBA) is particularly important but extremely difficult to predict. In this paper, the advances in human oral bioavailability modeling will be reviewed. Moreover, our deep insight on how to construct more accurate and reliable HOBA QSAR and classification models will also discussed.
authors.affiliation: Green Center for Systems Biology, The University of Texas Southwestern Medical Center, 5323 Harry Hines Blvd. Dallas, TX 75390, USA. Electronic address: junmei.wang@utsouthwestern.edu.
authors.forename: Junmei
authors.initials: J
authors.lastname: Wang
authors.affiliation: College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China.
authors.forename: Tingjun
authors.initials: T
authors.lastname: Hou
mesh_terms: D000284:Administration, Oral; D000818:Animals; D001682:Biological Availability; D003198:Computer Simulation; D006801:Humans; D008954:Models, Biological; D010599:Pharmacokinetics
keywords: ADME–Tox; Human intestinal absorption (HIA); Human oral bioavailability (HOBA); In silico modeling computer-aided drug design; QSAR