How Far Chemistry and Toxicology are Computational Sciences?
In this chapter we describe the basis of computational chemistry and discuss how computational methods have been extended to biology, and toxicology in particular. Since about 20 years, chemical experimentation is more and more replaced by modelling and virtual experimentation. Computer modelling of biological properties is still a debated topic. However, the need of safety assessment of chemicals is pushing toxicology towards computer modelling. The term in silico discovery is now applied to chemical design, to computational toxicology, and to drug discovery. We discuss how the experimental practice in biological science is moving more and more towards computer modelling and simulation. Such virtual experiments confirm hypotheses, provide data for regulation, and help in designing new chemicals.
KeywordsIn silico experiments Chemoinformatics QSAR Toxicology
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