Create Bayesian Model

Information

Status

Success

User

16606

Elapsed Time

00:00:07

Start	09/17/22 18:19:44
Finish	09/17/22 18:19:51

Server Name

AbdusemiAbduweli

DS Version	19.1.0.18287
PP Version	19.1.0.1963
DS Client Version	19.1.0.18287
Server Ports	9944 (9943)
OS Distribution	Windows
OS Version	10.0.22000
Memory Total	23.85 GB
Memory Free	12.30 GB

Summary

ROC score is 0.992 (leave-one-out).
Best cutoff for this model is -6.017.
See the ModelDescription results for more detailed information about this model.

Test set validation: ROC score = 0.9796875
Model Rating: Quality 0.980: Excellent
Confusion Matrix: True Positives = 46, False Negatives = 4, False Positives = 0, True Negatives = 64

5-Fold Cross-Validation Result
Model Name	ROC Score	ROC Rating	True Positive	False Negative	False Positive	True Negative	Sensitivity	Specificity	Concordance
MY_Bayesian	0.992	Excellent	219	2	0	236	0.991	1.000	0.996

Validation Result Using External Test Set TestSet_dataset-AI-2.sd
Model Name	ROC Score	ROC Rating	True Positive	False Negative	False Positive	True Negative	Sensitivity	Specificity	Concordance
MY_Bayesian	0.980	Excellent	46	4	0	64	0.920	1.000	0.965

Results

Bin Assignment

Good and Bad Fingerprints

Model Component

Model Description

Test Ligands with Predicted Activity

Training Ligands with Predicted Activity

View Test ROC Plot

View Training ROC Plot

Parameters

Protocol Settings

Protocol.pr_xml

Input Ligands

TrainingSet_dataset-AI-2.sd

Input Test Ligands

TestSet_dataset-AI-2.sd

Property for Active

activity

Model Name

MY_Bayesian

Independent Properties

ALogP,Molecular_Weight,Num_H_Donors,Num_H_Acceptors,Num_RotatableBonds,Num_Rings,Num_AromaticRings,Molecular_FractionalPolarSurfaceArea,ECFP_6

Calculable Properties	ALogP,Molecular_Weight,Num_H_Donors,Num_H_Acceptors,Num_RotatableBonds,Num_Rings,Num_AromaticRings,Molecular_FractionalPolarSurfaceArea,ECFP_6
User Properties

Cross Validation

True

Folds

Learn Options

Validate Models

Remove Uninformative Bins

Equipopulate Bins

Model Domain Fingerprint	FCFP_2
Additional Properties

Advanced

Number of Bins