A toxicophore is a feature or group within a chemical structure that is thought to be responsible for the toxic properties, either directly or via metabolic activation. A toxic substance exerts its toxicity through interaction (covalent bonding or oxidation) with a cellular macromolecule, such as a protein or DNA. This causes changes in the normal...
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http://en.wikipedia.org/wiki/Toxicophore
A toxicophore is a structural fragment known to be related to some biological toxicity
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http://www.drugdesign.com/web/teaching/glossary
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