title: Protein-ligand cocrystal structures: we can do better.
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.
authors: Gfree Bio, LLC , 3805 Old Easton Road, Doylestown, Pennsylvania 18902, United States.
authors: Charles H
authors: CH
authors: Reynolds
keywords: Protein−ligand cocrystal; bound ligand strain; structure refinement; structure-based design; structure-induced fit