The in chemico-in silico interface: challenges for integrating experimental and computational chemistry to identify toxicity.

Abstract

A number of toxic effects are brought about by the covalent interaction between the toxicant and biological macromolecules. In chemico assays are available that attempt to identify reactive compounds. These approaches have been developed independently for pharmaceuticals and for other nonpharmaceutical compounds. The assays vary widely in terms of the… (More)

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