A statistically validated protocol to identify "relevant" water molecules in protein binding sites using HINT score and a geometric descriptor termed Rank is described. In training, conservation/nonconservation was modeled for 86% of the waters. For the test set, 87% of waters were correctly classified (92% when crystallographic resolution was <or=2.0 A). Conserved waters make at least two hydrogen bonds with protein and gain 0.6-2.0 kcal mol(-1) more binding energy than nonconserved waters.
Robust classification of "Relevant" water molecules in putative protein binding sites / A., Amadasi; A., Surface; Spyrakis, Francesca; Cozzini, Pietro; Mozzarelli, Andrea. - In: JOURNAL OF MEDICINAL CHEMISTRY. - ISSN 0022-2623. - 51:(2008), pp. 1063-1067. [10.1021/jm701023h]
Robust classification of "Relevant" water molecules in putative protein binding sites
SPYRAKIS, Francesca;COZZINI, Pietro;MOZZARELLI, Andrea
2008-01-01
Abstract
A statistically validated protocol to identify "relevant" water molecules in protein binding sites using HINT score and a geometric descriptor termed Rank is described. In training, conservation/nonconservation was modeled for 86% of the waters. For the test set, 87% of waters were correctly classified (92% when crystallographic resolution wasFile | Dimensione | Formato | |
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