Predicting bioactivity of toxic chemicals

Here’s the set up: I draw three chemical structures on the board, all of them unfamiliar. Then I ask you some questions: Which one has the strongest odor? Which one raises your body temperature the most? Which one is most effective at strengthening long-term memory? Which one is most effective at curing a case of acne? Which one is most effective at reducing arthritis pain?

All of these questions ask you to make a predictive leap, starting from a chemical structure and ending at a biological phenomenon, what we call ‘bioactivity‘. As you might expect, this ability to make structure-to-bioactivity predictions is critical in the development of new medicines. However, it could also play a vital role in protecting people from hazardous chemicals. To learn more about predicting the bioactivity of toxic chemicals, check out “Crowdsourcing Toxicity Prediction” (C&E News, 1 July 2013, p. 18). This could be a good thesis topic…

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