Protein-ligand cocrystal structures: we can do better.
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ABSTRACT:
SUBMITTER: Reynolds CH
PROVIDER: S-EPMC4094245 | biostudies-literature | 2014 Jul
REPOSITORIES: biostudies-literature
Publications
Protein-ligand cocrystal structures: we can do better.
ACS medicinal chemistry letters 20140602 7
There is a large body of evidence that many protein-ligand cocrystal structures contain poorly refined ligand geometries. These errors result in bound structures that have nonideal bond lengths and angles, are strained, contain improbable conformations, and have bad protein-ligand contacts. Many of these problems can be greatly reduced with better refinement models. ...[more]
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