Novel approaches and models for predicting drug induced toxicity in silico are presented.
Typically, these were based on Quantitative Structure-Activity Relationships (QSAR). The …

This book introduces novelties in the area of in silico models, with particular attention to
pharmaceuticals. Indeed, more and more models are available, for more endpoints. Some …

Assessing the drug safety at an early stage of a drug discovery program is a critical issue.
With the recent advances in molecular biology and genomic, massive amounts of generated …

Poor pharmacokinetics, side effects and compound toxicity are frequent causes of late‐stage
failures in drug development. A safe in silico identification of adverse effects triggered by …

Computational tools for predicting toxicity have been envisaged for their potential to
considerably impact the attrition rate of compounds in drug discovery and development. In …

Undesirable toxicity is still a major block in the drug discovery process. Obviously, capable
techniques that identify poor effects at a very early stage of product development and …

Materials and methods Database used for the modeling purposes was recently published
and is freely available from the CompTox project website (www. toxportal. net). Input data …

The discovery of lead therapeutic moieties can be expedited with the help of computer-aided
drug design (CADD). Safety is usually the first and foremost crucial consideration during …

Introduction: Drug toxicity pathways can be extremely complex and difficult to fully
understand. However, understanding specific parts of the pathway may be simpler. Every …

Toxicity databases are a useful resource to support hazard and risk assessment. They are
used to retrieve historical studies for compounds of interest and to support toxicity …