Big data and benchmarking initiatives to bridge the gap from AlphaFold to drug design

Matthieu Schapira,Levon Halabelian, Cheryl H. Arrowsmith,Rachel J. Harding

NATURE CHEMICAL BIOLOGY（2024）

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摘要

AlphaFold is a breakthrough in protein structure prediction, but limitations in its application to computation- and structure-guided drug discovery remain. As with structure prediction, public-domain data and benchmarking initiatives will be essential to advance the field of computational drug design.

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