It is hard to predict how strongly a small molecule will bind to a protein, but this is a crucial goal of computer-aided drug discovery. A new approach models the forcible removal of molecules from a protein's active site.
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References
Colizzi, F., Perozzo, R., Scapozza, L., Recanatini, M. & Cavalli, A. J. Am. Chem. Soc. 132, 7361–7371 (2010).
Deng, Y. & Roux, B. J. Phys. Chem. B 113, 2234–2246 (2009).
Jorgensen, W. L. Acc. Chem. Res. 42, 724–733 (2009).
Sotomayor, M. & Schulten, K. Science 316, 1144–1148 (2007).
Tasdemir, D. et al. J. Med. Chem. 49, 3345–3353 (2006).
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Jorgensen, W. Pulled from a protein's embrace. Nature 466, 42–43 (2010). https://doi.org/10.1038/466042a
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DOI: https://doi.org/10.1038/466042a
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