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doi: 10.1158/1535-7163.Mct-22-0282 102 RaczkaAMReynoldsPA

Standard protocols were applied with specific settings: redocking within 30 kcal/mol and 20 structures overall, employing XP precision, utilizing the OPLS3e force field, setting receptor van der Waals scaling to 0.5, ligand van der Waals scaling to 0.5, refining residues within 5 of ligand poses, enabling optimization of side chains, setting the maximum number of poses to 20, and sampling ring conformations within an energy window of 2.5 kcal/mol

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