Computational Toxicology: An Overview of the Sources of Data and of Modelling Methods

Background: Toxicology has the goal of ensuring the safety of humans, animals and the environment. Computational toxicology is an area of active development and great potential. There are tangible reasons for the emerging interest in this discipline from academia, industry, regulatory bodies and governments. Results: Pharmaceuticals, personal health care products, nutritional ingredients and products of the chemical industries are all potential hazards and need to be assessed. Toxicological tests for these products are costly, frequently use laboratory animals and are time-consuming. This delays end-user access to improved products or, conversely, the timely withdrawal of dangerous substances from the market. The aim of computational toxicology is to accelerate the assessment of potentially dangerous substances through in silico models. Conclusions: In this review, we provide an overview of the development of models for computational toxicology. Addressing the significant divide between the experimental and computational worlds–believed to be a prime hindrance to computational toxicology–we briefly consider the fundamental issue of toxicological data and the assays they stem from. Different kinds of models that can be built using such data are presented: computational filters, models for specific toxicological endpoints and tools for the generation of testable hypotheses

Recent progress in the computational prediction of aqueous solubility and absorption

The computational prediction of aqueous solubility and/or human absorption has been the goal of many researchers in recent years. Such anin silico counterpart to the biopharmaceutical classification system (BCS) would have great utility. This review focuses on recent developments in the computational prediction of aqueous solubility, P-glycoprotein transport, and passive absorption. We find that, while great progress has been achieved, models that can reliably affect chemistry and development are still lacking. We briefly discuss aspects of emerging scientific understanding that may lead to breakthroughs in the computational modeling of these properties