Earning Your Stripes with Cheminformatics

Earning Your Stripes with Cheminformatics

Author: David Bradley

Researchers at University of California, San Francisco, USA, have used chemical similarity to help them identify the biological targets for almost 600 compounds that showed activity in a zebrafish behavioral assay. Eleven compounds were fished out of the pool and had activities ranging from 1 nanomolar to 10 micromolar.

This proof of principle reveals how quickly targets can be predicted from chemotype and might be a general approach to finding new medically relevant receptors, enzymes and other proteins involved in diseases states by using only computational methods.

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