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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3227

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by James
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3227 (TID: 11280), and it has 1584 rows and 138 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

140 features

pXC50 (target)	numeric	693 unique values 0 missing
molecule_id (row identifier)	nominal	1584 unique values 0 missing
C.028	numeric	5 unique values 0 missing
SpAD_EA.dm.	numeric	258 unique values 0 missing
Eig03_EA.dm.	numeric	76 unique values 0 missing
SM10_EA.ed.	numeric	761 unique values 0 missing
SM11_EA.ed.	numeric	757 unique values 0 missing
GATS3i	numeric	472 unique values 0 missing
SM02_EA.dm.	numeric	236 unique values 0 missing
NNRS	numeric	11 unique values 0 missing
RCI	numeric	40 unique values 0 missing
O.058	numeric	4 unique values 0 missing
SpMAD_EA.dm.	numeric	345 unique values 0 missing
NdO	numeric	5 unique values 0 missing
P_VSA_s_5	numeric	32 unique values 0 missing
SM04_EA.ed.	numeric	678 unique values 0 missing
nN.C.N.	numeric	2 unique values 0 missing
SpDiam_AEA.ri.	numeric	595 unique values 0 missing
SM13_EA.dm.	numeric	86 unique values 0 missing
SM07_EA.dm.	numeric	93 unique values 0 missing
SM09_EA.dm.	numeric	91 unique values 0 missing
SM11_EA.dm.	numeric	87 unique values 0 missing
X1A	numeric	60 unique values 0 missing
SpDiam_EA	numeric	427 unique values 0 missing
SM15_EA.dm.	numeric	85 unique values 0 missing
SM09_EA.ed.	numeric	765 unique values 0 missing
Eig01_EA.ed.	numeric	573 unique values 0 missing
SM10_AEA.dm.	numeric	573 unique values 0 missing
SpMax_EA.ed.	numeric	573 unique values 0 missing
NdsN	numeric	3 unique values 0 missing
SdsN	numeric	192 unique values 0 missing
SM05_EA.dm.	numeric	90 unique values 0 missing
MATS3i	numeric	457 unique values 0 missing
H.051	numeric	8 unique values 0 missing
X3v	numeric	1296 unique values 0 missing
Eig01_EA	numeric	422 unique values 0 missing
SM09_AEA.bo.	numeric	422 unique values 0 missing
SpMax_EA	numeric	422 unique values 0 missing
CATS2D_02_NL	numeric	5 unique values 0 missing
CATS2D_01_AN	numeric	4 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
Rbrid	numeric	6 unique values 0 missing
CATS2D_05_AN	numeric	4 unique values 0 missing
nCconj	numeric	6 unique values 0 missing
SRW10	numeric	601 unique values 0 missing
D.Dtr09	numeric	259 unique values 0 missing
C.040	numeric	4 unique values 0 missing
CATS2D_02_DN	numeric	3 unique values 0 missing
nRCOOH	numeric	3 unique values 0 missing
SAdon	numeric	29 unique values 0 missing
nR09	numeric	4 unique values 0 missing
Eig01_AEA.ed.	numeric	434 unique values 0 missing
SpMax_AEA.ed.	numeric	434 unique values 0 missing
CATS2D_02_AA	numeric	7 unique values 0 missing
P_VSA_m_3	numeric	102 unique values 0 missing
SM08_EA.ed.	numeric	741 unique values 0 missing
P_VSA_e_5	numeric	54 unique values 0 missing
Eig01_AEA.dm.	numeric	498 unique values 0 missing
SpMax_AEA.dm.	numeric	498 unique values 0 missing
nArCONR2	numeric	3 unique values 0 missing
CATS2D_02_PN	numeric	2 unique values 0 missing
CATS2D_03_DP	numeric	3 unique values 0 missing
N.066	numeric	2 unique values 0 missing
nRNH2	numeric	2 unique values 0 missing
SM12_EA.ed.	numeric	768 unique values 0 missing
Eig05_AEA.dm.	numeric	701 unique values 0 missing
SpMaxA_EA.ed.	numeric	255 unique values 0 missing
Eig01_AEA.ri.	numeric	546 unique values 0 missing
SpMax_AEA.ri.	numeric	546 unique values 0 missing
JGI2	numeric	86 unique values 0 missing
SM07_EA.ed.	numeric	734 unique values 0 missing
Eig04_EA.dm.	numeric	62 unique values 0 missing
SM15_AEA.ed.	numeric	729 unique values 0 missing
SpDiam_EA.ed.	numeric	656 unique values 0 missing
CATS2D_04_DA	numeric	5 unique values 0 missing
SM13_EA.ed.	numeric	771 unique values 0 missing
SdCH2	numeric	27 unique values 0 missing
X4v	numeric	1244 unique values 0 missing
SAacc	numeric	438 unique values 0 missing
SM14_AEA.ed.	numeric	732 unique values 0 missing
C.015	numeric	2 unique values 0 missing
NdCH2	numeric	2 unique values 0 missing
nR.Cp	numeric	2 unique values 0 missing
SsOH	numeric	79 unique values 0 missing
ATSC2e	numeric	464 unique values 0 missing
CATS2D_03_DD	numeric	4 unique values 0 missing
Eta_FL_A	numeric	174 unique values 0 missing
SM03_EA.dm.	numeric	52 unique values 0 missing
Eig02_AEA.ed.	numeric	529 unique values 0 missing
CATS2D_05_AA	numeric	6 unique values 0 missing
NdssC	numeric	5 unique values 0 missing
SpMin2_Bh.s.	numeric	400 unique values 0 missing
Eig01_EA.bo.	numeric	438 unique values 0 missing
SM11_AEA.ri.	numeric	438 unique values 0 missing
SpMax_EA.bo.	numeric	438 unique values 0 missing
Eig01_AEA.bo.	numeric	417 unique values 0 missing
SpMax_AEA.bo.	numeric	417 unique values 0 missing
N.073	numeric	4 unique values 0 missing
H.050	numeric	6 unique values 0 missing
nHDon	numeric	6 unique values 0 missing
NsssCH	numeric	7 unique values 0 missing
Eta_L_A	numeric	172 unique values 0 missing
SM14_EA.ed.	numeric	757 unique values 0 missing
NsOH	numeric	4 unique values 0 missing
Eig06_AEA.ed.	numeric	614 unique values 0 missing
CATS2D_05_AP	numeric	3 unique values 0 missing
CATS2D_06_DD	numeric	3 unique values 0 missing
Eig01_EA.ri.	numeric	551 unique values 0 missing
SpMax_EA.ri.	numeric	551 unique values 0 missing
nDB	numeric	6 unique values 0 missing
ATSC1s	numeric	1262 unique values 0 missing
nROH	numeric	4 unique values 0 missing
SM14_EA.bo.	numeric	755 unique values 0 missing
Eta_L	numeric	1202 unique values 0 missing
CATS2D_04_LL	numeric	25 unique values 0 missing
PW5	numeric	62 unique values 0 missing
SM11_EA	numeric	724 unique values 0 missing
Ui	numeric	25 unique values 0 missing
SM11_AEA.ed.	numeric	713 unique values 0 missing
SM12_EA.bo.	numeric	764 unique values 0 missing
PCD	numeric	773 unique values 0 missing
ATSC3s	numeric	1503 unique values 0 missing
SM13_EA.bo.	numeric	762 unique values 0 missing
SM13_EA	numeric	746 unique values 0 missing
SM14_EA	numeric	762 unique values 0 missing
ARR	numeric	138 unique values 0 missing
SpMin1_Bh.s.	numeric	399 unique values 0 missing
SM15_EA	numeric	752 unique values 0 missing
SM11_EA.bo.	numeric	777 unique values 0 missing
Eta_C_A	numeric	503 unique values 0 missing
NsssN	numeric	4 unique values 0 missing
SM12_EA	numeric	732 unique values 0 missing
Eta_sh_x	numeric	56 unique values 0 missing
SM15_EA.ed.	numeric	751 unique values 0 missing
GATS3s	numeric	651 unique values 0 missing
SM05_EA.ed.	numeric	685 unique values 0 missing
SM15_EA.bo.	numeric	760 unique values 0 missing
SpDiam_EA.dm.	numeric	111 unique values 0 missing
TWC	numeric	649 unique values 0 missing
SM09_AEA.ed.	numeric	689 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

1584

Number of instances (rows) of the dataset.

NumberOfFeatures

140

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

139

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

AutoCorrelation

0.15

Average class difference between consecutive instances.

CfsSubsetEval_DecisionStumpAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_DecisionStumpErrRate

Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_DecisionStumpKappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_NaiveBayesAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_NaiveBayesErrRate

Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_NaiveBayesKappa

Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_kNN1NAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_kNN1NErrRate

Error rate achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

CfsSubsetEval_kNN1NKappa

Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W

ClassEntropy

Entropy of the target attribute values.

DecisionStumpAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump

DecisionStumpErrRate

Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump

DecisionStumpKappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump

Dimensionality

0.09

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

J48.00001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.00001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.00001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001

J48.0001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.0001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.0001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001

J48.001.AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001

J48.001.ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001

J48.001.Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

48.1

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

80.32

Maximum of means among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MaxSkewnessOfNumericAtts

6.83

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

55.89

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

6.78

Mean kurtosis among attributes of the numeric type.

MeanMeansOfNumericAtts

7.38

Mean of means among attributes of the numeric type.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

MeanSkewnessOfNumericAtts

1.33

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

2.37

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.59

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.09

Minimum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-1.83

Minimum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

MinorityClassSize

Number of instances belonging to the least frequent class.

NaiveBayesAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NaiveBayesErrRate

Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NaiveBayesKappa

Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes

NumberOfBinaryFeatures

Number of binary attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.34

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.39

First quartile of means among attributes of the numeric type.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

Quartile1SkewnessOfNumericAtts

-0.01

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.21

First quartile of standard deviation of attributes of the numeric type.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.93

Second quartile (Median) of kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.83

Second quartile (Median) of means among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

0.47

Second quartile (Median) of skewness among attributes of the numeric type.

Quartile2StdDevOfNumericAtts

0.66

Second quartile (Median) of standard deviation of attributes of the numeric type.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

3.99

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

10.52

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

Quartile3SkewnessOfNumericAtts

1.97

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.12

Third quartile of standard deviation of attributes of the numeric type.

REPTreeDepth1AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 1

REPTreeDepth1ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 1

REPTreeDepth1Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1

REPTreeDepth2AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2

REPTreeDepth2ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2

REPTreeDepth2Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 2

REPTreeDepth3AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 3

REPTreeDepth3ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3

REPTreeDepth3Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3

RandomTreeDepth1AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth1ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth1Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1

RandomTreeDepth2AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth2ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth2Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2

RandomTreeDepth3AUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

RandomTreeDepth3ErrRate

Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

RandomTreeDepth3Kappa

Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

kNN1NAUC

Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk

kNN1NErrRate

Error rate achieved by the landmarker weka.classifiers.lazy.IBk

kNN1NKappa

Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk

Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3227

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50

Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3227

0 runs

Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3227