Computational Toxicological Aspects in Drug Design and Discovery, Screening Adverse Effects

Toxicological aspects represent a fundamental step in the process of drug design and discovery. There are multiple platforms available, and recently freely available tools provided results comparable with those obtained from the commercial ones. We will present examples of models for the different endpoints which can be used. In addition, the future perspectives are to take into account in an earlier stage the adverse effects, in order to simplify the long process of drug design and discovery, and to optimize the selection of preferable features present in a new pharmaceutical. In this new vision, a more holistic approach can apply multiple methodologies and not only the screening of the adverse effects.