Two related inhibitors were flexibly docked into different conformers of aldose reductase. Although the overall binding topologies were roughly matched, significant deviations are observed in the subsequently determined crystal structures. Flexible redocking into the crystallographically observed protein conformers achieves, however, perfect binding-position predictions.

How Reliable Are Current Docking Approaches for Structure-based Drug Design? Lessons from Aldose Reductase

LA MOTTA, CONCETTINA;
2007-01-01

Abstract

Two related inhibitors were flexibly docked into different conformers of aldose reductase. Although the overall binding topologies were roughly matched, significant deviations are observed in the subsequently determined crystal structures. Flexible redocking into the crystallographically observed protein conformers achieves, however, perfect binding-position predictions.
2007
M., Zentgraf; H., Steuber; C., Koch; LA MOTTA, Concettina; S., Stefania; C., Sotriffer; G., Klebe
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/117525
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