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. 2022 Jul 7;9:909499. doi: 10.3389/fmolb.2022.909499

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Copyright © 2022 Pavan, Menin, Bassani, Sturlese and Moro.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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The overall “success rate” in reproducing the correct crystallographic binding mode for each of the 24 CK1δ complexes considered in the study. The “success rate” is defined as the percentage of successful docking runs for each protein in the cross-docking experiment, where a successful docking run is defined as a docking calculation where the RMSD between the best docking pose and the crystal reference falls below an arbitrarily chosen threshold value of 2 Å. Panel (A) reports the results for the GOLD-Chemscore protocol. Panel (B) reports the results for the PLANTS-PLANTS_ChemPLP protocol. Panel (C) encompasses the combined “success rate” for each protein, defined as the average between the success rate for each protocol. Protein from the complex 4TN6 was chosen as the most representative CK1δ structure for successive calculations.