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.
Author: Charles H. Reynolds, Gfree Bio, LLC
Reference: ACS Med. Chem. Lett., Article ASAP
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