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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3189

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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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: CHEMBL3189 (TID: 12598), and it has 53 rows and 123 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.

125 features

pXC50 (target)	numeric	47 unique values 0 missing
molecule_id (row identifier)	nominal	53 unique values 0 missing
C.026	numeric	4 unique values 0 missing
ATSC3e	numeric	32 unique values 0 missing
ATSC6e	numeric	29 unique values 0 missing
PJI2	numeric	4 unique values 0 missing
SpMax6_Bh.s.	numeric	25 unique values 0 missing
BLTA96	numeric	30 unique values 0 missing
BLTD48	numeric	30 unique values 0 missing
BLTF96	numeric	29 unique values 0 missing
MLOGP2	numeric	30 unique values 0 missing
ALOGP2	numeric	32 unique values 0 missing
ATS1p	numeric	31 unique values 0 missing
ATS1v	numeric	31 unique values 0 missing
ATS2p	numeric	31 unique values 0 missing
ATS2v	numeric	30 unique values 0 missing
ATS3p	numeric	32 unique values 0 missing
ATS3v	numeric	32 unique values 0 missing
ATS4p	numeric	32 unique values 0 missing
ATS4v	numeric	32 unique values 0 missing
ATS5e	numeric	32 unique values 0 missing
ATS5i	numeric	32 unique values 0 missing
ATS5m	numeric	32 unique values 0 missing
ATS5p	numeric	32 unique values 0 missing
ATS5s	numeric	32 unique values 0 missing
ATS5v	numeric	32 unique values 0 missing
ATS6e	numeric	32 unique values 0 missing
ATS6i	numeric	32 unique values 0 missing
ATS6p	numeric	32 unique values 0 missing
ATS6s	numeric	31 unique values 0 missing
ATS6v	numeric	32 unique values 0 missing
ATS7i	numeric	32 unique values 0 missing
ATS7p	numeric	32 unique values 0 missing
ATSC1p	numeric	31 unique values 0 missing
ATSC1v	numeric	31 unique values 0 missing
ATSC2p	numeric	31 unique values 0 missing
ATSC2v	numeric	32 unique values 0 missing
ATSC3p	numeric	32 unique values 0 missing
ATSC3v	numeric	32 unique values 0 missing
ATSC4i	numeric	31 unique values 0 missing
ATSC4p	numeric	32 unique values 0 missing
ATSC4v	numeric	32 unique values 0 missing
ATSC5i	numeric	32 unique values 0 missing
ATSC5m	numeric	32 unique values 0 missing
ATSC5p	numeric	31 unique values 0 missing
ATSC5v	numeric	32 unique values 0 missing
ATSC6i	numeric	30 unique values 0 missing
ATSC6m	numeric	32 unique values 0 missing
ATSC6p	numeric	32 unique values 0 missing
ATSC6v	numeric	32 unique values 0 missing
ATSC7i	numeric	32 unique values 0 missing
ATSC7p	numeric	32 unique values 0 missing
ATSC7v	numeric	32 unique values 0 missing
ATSC8p	numeric	32 unique values 0 missing
BIC0	numeric	27 unique values 0 missing
BIC1	numeric	29 unique values 0 missing
BIC2	numeric	28 unique values 0 missing
BIC3	numeric	29 unique values 0 missing
BLI	numeric	30 unique values 0 missing
C.024	numeric	10 unique values 0 missing
C.025	numeric	5 unique values 0 missing
C.029	numeric	2 unique values 0 missing
C.030	numeric	2 unique values 0 missing
C.043	numeric	2 unique values 0 missing
CATS2D_01_LL	numeric	15 unique values 0 missing
CATS2D_02_LL	numeric	17 unique values 0 missing
CATS2D_03_AA	numeric	5 unique values 0 missing
CATS2D_03_LL	numeric	12 unique values 0 missing
CATS2D_04_AP	numeric	3 unique values 0 missing
CATS2D_04_LL	numeric	8 unique values 0 missing
CATS2D_05_LL	numeric	9 unique values 0 missing
CATS2D_06_LL	numeric	12 unique values 0 missing
CATS2D_07_LL	numeric	13 unique values 0 missing
CIC0	numeric	30 unique values 0 missing
CIC1	numeric	31 unique values 0 missing
CIC2	numeric	32 unique values 0 missing
CIC3	numeric	32 unique values 0 missing
D.Dtr06	numeric	25 unique values 0 missing
Eig01_EA.ri.	numeric	17 unique values 0 missing
Eig07_AEA.ri.	numeric	26 unique values 0 missing
Eig07_EA.ri.	numeric	26 unique values 0 missing
Eig08_AEA.ri.	numeric	19 unique values 0 missing
Eig08_EA	numeric	18 unique values 0 missing
Eig08_EA.ed.	numeric	19 unique values 0 missing
Eig08_EA.ri.	numeric	20 unique values 0 missing
Eig11_AEA.ed.	numeric	19 unique values 0 missing
Eig13_EA.ed.	numeric	24 unique values 0 missing
Eta_betaS_A	numeric	22 unique values 0 missing
Eta_epsi_A	numeric	26 unique values 0 missing
GGI4	numeric	20 unique values 0 missing
GGI5	numeric	20 unique values 0 missing
H.049	numeric	3 unique values 0 missing
MATS5e	numeric	31 unique values 0 missing
MPC05	numeric	22 unique values 0 missing
N.	numeric	25 unique values 0 missing
N.069	numeric	2 unique values 0 missing
N.075	numeric	3 unique values 0 missing
NaaN	numeric	3 unique values 0 missing
NaasC	numeric	9 unique values 0 missing
nArNH2	numeric	2 unique values 0 missing
nBnz	numeric	6 unique values 0 missing
nC	numeric	14 unique values 0 missing
nCar	numeric	8 unique values 0 missing
nCb.	numeric	7 unique values 0 missing
nCbH	numeric	10 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
nR06	numeric	6 unique values 0 missing
Pol	numeric	21 unique values 0 missing
P_VSA_e_1	numeric	17 unique values 0 missing
P_VSA_e_2	numeric	32 unique values 0 missing
P_VSA_i_2	numeric	32 unique values 0 missing
P_VSA_LogP_7	numeric	19 unique values 0 missing
P_VSA_m_1	numeric	17 unique values 0 missing
P_VSA_MR_7	numeric	6 unique values 0 missing
P_VSA_p_1	numeric	17 unique values 0 missing
P_VSA_p_3	numeric	32 unique values 0 missing
P_VSA_s_2	numeric	17 unique values 0 missing
P_VSA_v_1	numeric	17 unique values 0 missing
P_VSA_v_3	numeric	32 unique values 0 missing
Rperim	numeric	9 unique values 0 missing
SaaCH	numeric	31 unique values 0 missing
SaaN	numeric	17 unique values 0 missing
SaasC	numeric	30 unique values 0 missing
SaasN	numeric	17 unique values 0 missing
SIC0	numeric	27 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

125

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

124

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

REPTreeDepth3AUC

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

DecisionStumpAUC

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.89

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.99

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

REPTreeDepth3ErrRate

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

DecisionStumpErrRate

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

MaxKurtosisOfNumericAtts

4.74

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.47

Minimum of means among attributes of the numeric type.

Quartile2MutualInformation

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

REPTreeDepth3Kappa

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

DecisionStumpKappa

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

MaxMeansOfNumericAtts

1165.06

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

1.69

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

RandomTreeDepth1AUC

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

Dimensionality

2.36

Number of attributes divided by the number of instances.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

2.56

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

RandomTreeDepth1ErrRate

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

EquivalentNumberOfAtts

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

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.88

Minimum skewness among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

RandomTreeDepth1Kappa

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

J48.00001.AUC

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

MaxSkewnessOfNumericAtts

2.08

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.05

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.92

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

0.04

Average class difference between consecutive instances.

RandomTreeDepth2AUC

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

J48.00001.ErrRate

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

MaxStdDevOfNumericAtts

2580.84

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.2

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

Third quartile of means among attributes of the numeric type.

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

RandomTreeDepth2ErrRate

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

J48.00001.Kappa

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

PercentageOfSymbolicFeatures

0.8

Percentage of nominal attributes.

Quartile3MutualInformation

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

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

RandomTreeDepth2Kappa

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

J48.0001.AUC

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

MeanKurtosisOfNumericAtts

0.87

Mean kurtosis among attributes of the numeric type.

NaiveBayesAUC

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

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.93

Third quartile of skewness among attributes of the numeric type.

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

RandomTreeDepth3AUC

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

J48.0001.ErrRate

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

MeanMeansOfNumericAtts

42.61

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

-0.03

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

20.42

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

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

RandomTreeDepth3ErrRate

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

J48.0001.Kappa

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

MeanMutualInformation

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

NaiveBayesKappa

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

Quartile1MeansOfNumericAtts

1.35

First quartile of means among attributes of the numeric type.

REPTreeDepth1AUC

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

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

RandomTreeDepth3Kappa

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

J48.001.AUC

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

MeanNoiseToSignalRatio

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

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

REPTreeDepth1ErrRate

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

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

StdvNominalAttDistinctValues

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

J48.001.ErrRate

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

MeanNominalAttDistinctValues

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

Quartile1SkewnessOfNumericAtts

0.98

First quartile of skewness among attributes of the numeric type.

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

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

kNN1NAUC

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

J48.001.Kappa

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

MeanSkewnessOfNumericAtts

1.19

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.95

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

REPTreeDepth2ErrRate

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

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

kNN1NErrRate

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

69.5

Mean standard deviation of attributes of the numeric type.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

REPTreeDepth2Kappa

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

ClassEntropy