PocketPicker: analysis of ligand binding-sites with shape descriptors
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Open Access
- 13 March 2007
- journal article
- Published by Springer Nature in BMC Chemistry
- Vol. 1 (1) , 7
- https://doi.org/10.1186/1752-153x-1-7
Abstract
Identification and evaluation of surface binding-pockets and occluded cavities are initial steps in protein structure-based drug design. Characterizing the active site's shape as well as the distribution of surrounding residues plays an important role for a variety of applications such as automated ligand docking or in situ modeling. Comparing the shape similarity of binding site geometries of related proteins provides further insights into the mechanisms of ligand binding.Keywords
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