Review
Mind the Gap! A Journey towards Computational Toxicology
Giuseppe Felice Mangiatordi 
 
Domenico Alberga 
 
Cosimo Damiano Altomare 
 
Angelo Carotti 
 
Marco Catto 
 
Saverio Cellamare 
 
Domenico Gadaleta 
 
Gianluca Lattanzi 
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First published: 13 April 2016
 
https://doi.org/10.1002/minf.201501017
Citations: 14
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Abstract
Computational methods have advanced toxicology towards the development of target‐specific models based on a clear cause‐effect rationale. However, the predictive potential of these models presents strengths and weaknesses. On the good side, in silico models are valuable cheap alternatives to in vitro and in vivo experiments. On the other, the unconscious use of in silico methods can mislead end‐users with elusive results. The focus of this review is on the basic scientific and regulatory recommendations in the derivation and application of computational models. Attention is paid to examine the interplay between computational toxicology and drug discovery and development. Avoiding the easy temptation of an overoptimistic future, we report our view on what can, or cannot, realistically be done. Indeed, studies of safety/toxicity represent a key element of chemical prioritization programs carried out by chemical industries, and primarily by pharmaceutical companies.
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