Create Bayesian Model
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Description
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Builds a user model using Bayesian categorization. Uses Bayesian categorization to build a model that distinguishes between "good" and "bad" ligands. "Good" ligands are defined by having a value of "1" for the property set by Property for Active.
A user model is created, named according to Model Name. The model can be used to predict how "good" ligands are using Calculate Molecular Properties.
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Information
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Summary
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ROC score is 0.843 (leave-one-out). Best cutoff for this model is -1.074. See ModelDescription.html for more detailed information about this model.
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Test set validation: ROC score = 0.852226666795649 Model Rating: Accuracy 0.852: Good Confusion Matrix: True Positives = 523, False Negatives = 165, False Positives = 121, True Negatives = 480
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5-Fold Cross-Validation Result |
Model Name |
ROC Score |
ROC Rating |
True Positive |
False Negative |
False Positive |
True Negative |
Sensitivity |
Specificity |
Concordance |
111BayesianTempModel-10 |
0.835 |
Good |
2350 |
404 |
168 |
2237 |
0.853 |
0.930 |
0.889 |
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Validation Result Using External Test Set test1-1289.sd |
Model Name |
ROC Score |
ROC Rating |
True Positive |
False Negative |
False Positive |
True Negative |
Sensitivity |
Specificity |
Concordance |
111BayesianTempModel-10 |
0.852 |
Good |
523 |
165 |
121 |
480 |
0.760 |
0.799 |
0.778 |
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Results
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Parameters
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Property for Active
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Class
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Model Name
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111BayesianTempModel-10
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Independent Properties
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ECFP_14,Apol,Num_H_Donors,Num_Rings,Wiener
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Calculable Properties
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ECFP_14,Apol,Num_H_Donors,Num_Rings,Wiener
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User Properties
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Learn Options
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Validate Models
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Remove Uninformative Bins
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Equipopulate Bins
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Model Domain Fingerprint
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FCFP_2
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Additional Properties
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© 2021 Accelrys Software Inc.
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