“…These rigid-body methods are often used as a first docking step, followed by scoring [ 12 , 13 , 14 , 15 , 16 ], using experimental data [ 17 ] and/or structural refinement to capture backbone flexibility [ 5 , 18 ]. Molecular Dynamics is perhaps the most common refinement strategy, either in classic or enhanced sampling versions [ 17 , 19 , 20 , 21 , 22 ]. Other tools use rotamer libraries to address side-chain flexibility [ 23 ] and Elastic Network Models (ENMs) for modeling backbone rearrangements [ 24 , 25 , 26 , 27 , 28 ].…”