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FXR Evaluation Results |
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2017-07-13 New Overview results have been published Revised 2017-04-20. Obsolete initial evaluation results are archived here) Spreadsheets (.csv)GraphsUser Submitted Files
Stage 1
Stage 1 Pose Prediction submissions (355MB)
Stage 2
Stage 2 Scoring submissions (418MB) |
Evaluation Methods The rankings of compounds by affinity and the free energy calculations were evaluated in terms of the Kendall's tau and Spearman rho statistics, and the free energy calculations were additionally evaluated in terms of centered RMSDs (kcal/mol) and Pearson's r. Uncertainties in these statistics (e.g., Kendall Tau Err in csv files) were obtained by recomputing them in 10,000 rounds of resampling with replacement, where, in each sample, the experimental IC50 data were randomly modified based on the experimental uncertainties. The graphical representations provided here do not include Spearman's rho or Pearson's r. Further details of these procedures and results will be provided in an overview paper in the special issue of JCAMD. All scripts used to evaluate submissions are publicly available on Github. Note regarding racemic compounds By our accident, the instructions did not state that some other compounds also were tested experimentally as racemates. The following compounds were tested as 50:50 mixtures: FXR_6, FXR_7, FXR_8, FXR_9, FXR_13, FXR_18, FXR_20, FXR_22, FXR_25, FXR_31, FXR_35, FXR_36. For these compounds, we have divided the experimental IC50 values by 2 before comparing with your predictions. In addition, FXR_22 was tested as a 25:25:25:25 mixture of stereoisomers, so we have divided its experimental IC50 value by 4 before comparing with your predictions.
Obsolete ResultsSpreadsheets (.csv)Graphs |