oa Editorial [Hot topic: In Silico Predictions of ADME/T Properties: Progress and Challenges (Guest Editor: Tingjun Hou)]

The importance of optimizing Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) properties for potential drug candidates has been widely recognized. Although great progress has been made on high throughput (HT) ADME experimental assays, compared with high throughput screening (HTS) activity assays or combinatorial synthesis, the traditional ADME/T experiments still have low throughput capacity. Consequently, there is increasing interest in the development of in silico approaches for predicting the important ADME/T properties. In silico models have great potentials to predict in vitro behavior and in vivo ADME properties quickly to assist in prioritizing the large numbers of compounds, while reducing the need for experiments. In this special issue, we provide an overview of in silico approaches and important published models for predicting ADME/T properties from chemical structures. This special issue has been arranged in 8 contributions. The first two reviews by Rupp et al. and Wang et al. survey the literature on computational methods to predict the pKa and solubility of small molecules, two important molecular features related to many ADME properties. Geerts and Vander Heyden provide a summary of the in silico modeling of both Caco-2 permeability and human intestinal absorption. Hou and collaborators review present knowledge and recent progress related to the in silico prediction of an essential ADME property, oral bioavailability. Taboureau and Jorgensen review the theoretical approaches to predict hERG blockers and discuss potential integration of network-based analysis on drugs inducing potentially long-QT syndrome and arrhythmia. Two important contributions from Zhang et al. and DeLisle et al. present the in silico approaches for the prediction of CYP-mediated drug metabolism. Finally, Mohan provides an insight into the impact of toxicoinformatics that allow for the prediction of toxic effects triggered by pharmaceuticals. I would like to thank to all of the authors for their excellent contributions, and the Editor-in-Chief of Combinatorial Chemistry & High Throughput Screening for his kind invitation to act as guest editor for this special issue.