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. 2018 Jul 5;57(32):4934–4951. doi: 10.1021/acs.biochem.8b00524

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Copyright © 2018 American Chemical Society

This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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Overlap of the 149 purchased molecules with the erlotinib reference grouped by the primary scoring method used in prioritization. Values in parentheses indicate the number in each group. Erlotinib in a gray transparent surface, bridging water oxygens as red spheres. Functions employed include (1) DCE_SUM (DOCK Cartesian energy, VDW + ES, kcal/mol), (2) FPS_SUM (VDW + ES footprint similarity, Euclidian distance, kcal/mol), (3) FPS_ES (ES footprint similarity, Euclidian distance, kcal/mol), (4) TS (total score = DCE_SUM + FPS_SUM, kcal/mol), (5) FMS (pharmacophore matching similarity), (6) VOS (volume overlap similarity), (7) HMS (Hungarian matching similarity), and (8) FPS_WGT (FPS_ES with four copies of WAT1 included in the reference to increase contribution of water).