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cbdd12202-sup-0001-AppendixS1.docxWord document17KAppendix S1. The Matlab code has been used to calculate the Sopt for each tested target (TK, NA, FXa and TH) in our study.
cbdd12202-sup-0002-FigureS1.tiffTIFF image168KFigure S1. Analysis of the combined FRED–Surflex VLS by including different numbers of conformers for each target and with the decoys retrieved from the Chembridge database.
cbdd12202-sup-0003-FigureS2.tiffTIFF image227KFigure S2. Physicochemical properties of the Chembridge data set selected in this work.
cbdd12202-sup-0004-FigureS3.tiffTIFF image309KFigure S3. Receiver operating characteristic (ROC) curves for target Neuraminidase (NA).
cbdd12202-sup-0005-FigureS4.tiffTIFF image329KFigure S4. Receiver operating characteristic (ROC) curves for target FXa.
cbdd12202-sup-0006-FigureS5.tiffTIFF image317KFigure S5. Receiver operating characteristic (ROC) curves for target Thrombin (TH).
cbdd12202-sup-0007-FigureS6.tiffTIFF image232KFigure S6. ROC curves for two different consensus protocols: Concom (Red) and Sepcom (Blue) in the target NA.
cbdd12202-sup-0008-FigureS7.tiffTIFF image241KFigure S7. ROC curves for two different consensus protocols: Concom (Red) and Sepcom (Blue) in the target FXa.
cbdd12202-sup-0009-FigureS8.tiffTIFF image229KFigure S8. ROC curves for two different consensus protocols: Concom (Red) and Sepcom (Blue) in the target TH.
cbdd12202-sup-0010-FigureS9.tiffTIFF image316KFigure S9. Analysis of the combined FRED–Surflex VLS by including different numbers of conformers for each target and with DUD decoys.
cbdd12202-sup-0011-FigureS10a.tiffTIFF image337KFigure S10. (A) Receiver operating characteristic (ROC) curves to compare multiple conformers (Blue, Red) and single conformers (gray). (B) Receiver operating characteristic (ROC) curves at the 5% false-positive fraction to compare the multiple conformers (Blue, Red) and single conformer (gray). (C) Receiver operating characteristic (ROC) curves to compare 7 consensus methods. (D) Receiver operating characteristic (ROC) curves at the 5% false-positive fraction to compare 7 consensus methods.
cbdd12202-sup-0012-FigureS10b.tiffTIFF image253K 
cbdd12202-sup-0013-FigureS10c.tiffTIFF image360K 
cbdd12202-sup-0014-FigureS10d.tiffTIFF image259K 
cbdd12202-sup-0015-FigureS11a.tiffTIFF image339KFigure S11. (A) Receiver operating characteristic (ROC) curves to compare the multiple conformers (Blue, Red) and single conformer (gray). (B) Receiver operating characteristic (ROC) curves at the 5% false-positive fraction to compare the multiple conformers (Blue, Red) and single conformer (gray). (C) Receiver operating characteristic (ROC) curves to compare 7 consensus methods. (D) Receiver operating characteristic (ROC) curves at the 5% false-positive fraction to compare 7 consensus methods.
cbdd12202-sup-0016-FigureS11b.tiffTIFF image299K 
cbdd12202-sup-0017-FigureS11c.tiffTIFF image383K 
cbdd12202-sup-0018-FigureS11d.tiffTIFF image300K 
cbdd12202-sup-0019-FigureS12a.tiffTIFF image397KFigure S12. (A) Receiver operating characteristic (ROC) curves to compare 7 consensus methods. (B) Receiver operating characteristic (ROC) curves at the 5% false-positive fraction to compare 7 consensus methods.
cbdd12202-sup-0020-FigureS12b.tiffTIFF image318K 
cbdd12202-sup-0021-TableS1-S5.docWord document500K

Table S1. Pocket information of protein conformers (4 * 8).

Table S2. The number of DUD ligands and decoys used in this study.

Table S3. p-Value matrix for 7 consensus methods by calculation of ROC curves and AUC values for 4 targets with the Chembridge decoy data set after FRED or Surflex docking.

Table S4. p-Value matrix for 7 consensus methods by calculation of ROC curves and AUC values for 10 targets and decoys from the DUD.

Table S5. AUC Metrics of different methods by FRED, Surflex, and combined FRED–Surflex for 10 targets.

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