Protein-ligand cocrystal structures: we can do better

蛋白质-配体共晶体结构:我们还可以做得更好

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Abstract

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.

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