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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075195

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: CHEMBL1075195 (TID: 103140), and it has 73 rows and 130 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.

132 features

pXC50 (target)	numeric	26 unique values 0 missing
molecule_id (row identifier)	nominal	73 unique values 0 missing
AAC	numeric	68 unique values 0 missing
AECC	numeric	73 unique values 0 missing
ALOGP	numeric	73 unique values 0 missing
ALOGP2	numeric	73 unique values 0 missing
AMR	numeric	73 unique values 0 missing
AMW	numeric	69 unique values 0 missing
ARR	numeric	61 unique values 0 missing
ATS1e	numeric	69 unique values 0 missing
ATS1i	numeric	69 unique values 0 missing
ATS1m	numeric	70 unique values 0 missing
ATS1p	numeric	68 unique values 0 missing
ATS1s	numeric	68 unique values 0 missing
ATS1v	numeric	67 unique values 0 missing
ATS2e	numeric	69 unique values 0 missing
ATS2i	numeric	71 unique values 0 missing
ATS2m	numeric	71 unique values 0 missing
ATS2p	numeric	70 unique values 0 missing
ATS2s	numeric	73 unique values 0 missing
ATS2v	numeric	72 unique values 0 missing
ATS3e	numeric	73 unique values 0 missing
ATS3i	numeric	70 unique values 0 missing
ATS3m	numeric	70 unique values 0 missing
ATS3p	numeric	70 unique values 0 missing
ATS3s	numeric	67 unique values 0 missing
ATS3v	numeric	70 unique values 0 missing
ATS4e	numeric	71 unique values 0 missing
ATS4i	numeric	73 unique values 0 missing
ATS4m	numeric	70 unique values 0 missing
ATS4p	numeric	69 unique values 0 missing
ATS4s	numeric	72 unique values 0 missing
ATS4v	numeric	72 unique values 0 missing
ATS5e	numeric	71 unique values 0 missing
ATS5i	numeric	72 unique values 0 missing
ATS5m	numeric	71 unique values 0 missing
ATS5p	numeric	72 unique values 0 missing
ATS5s	numeric	72 unique values 0 missing
ATS5v	numeric	72 unique values 0 missing
ATS6e	numeric	69 unique values 0 missing
ATS6i	numeric	71 unique values 0 missing
ATS6m	numeric	70 unique values 0 missing
ATS6p	numeric	72 unique values 0 missing
ATS6s	numeric	72 unique values 0 missing
ATS6v	numeric	71 unique values 0 missing
ATS7e	numeric	72 unique values 0 missing
ATS7i	numeric	72 unique values 0 missing
ATS7m	numeric	72 unique values 0 missing
ATS7p	numeric	72 unique values 0 missing
ATS7s	numeric	71 unique values 0 missing
ATS7v	numeric	72 unique values 0 missing
ATS8e	numeric	70 unique values 0 missing
ATS8i	numeric	72 unique values 0 missing
ATS8m	numeric	72 unique values 0 missing
ATS8p	numeric	72 unique values 0 missing
ATS8s	numeric	73 unique values 0 missing
ATS8v	numeric	71 unique values 0 missing
ATSC1e	numeric	65 unique values 0 missing
ATSC1i	numeric	69 unique values 0 missing
ATSC1m	numeric	72 unique values 0 missing
ATSC1p	numeric	72 unique values 0 missing
ATSC1s	numeric	73 unique values 0 missing
ATSC1v	numeric	72 unique values 0 missing
ATSC2e	numeric	66 unique values 0 missing
ATSC2i	numeric	69 unique values 0 missing
ATSC2m	numeric	72 unique values 0 missing
ATSC2p	numeric	72 unique values 0 missing
ATSC2s	numeric	73 unique values 0 missing
ATSC2v	numeric	73 unique values 0 missing
ATSC3e	numeric	71 unique values 0 missing
ATSC3i	numeric	72 unique values 0 missing
ATSC3m	numeric	73 unique values 0 missing
ATSC3p	numeric	72 unique values 0 missing
ATSC3s	numeric	73 unique values 0 missing
ATSC3v	numeric	72 unique values 0 missing
ATSC4e	numeric	68 unique values 0 missing
ATSC4i	numeric	71 unique values 0 missing
ATSC4m	numeric	73 unique values 0 missing
ATSC4p	numeric	73 unique values 0 missing
ATSC4s	numeric	73 unique values 0 missing
ATSC4v	numeric	73 unique values 0 missing
ATSC5e	numeric	72 unique values 0 missing
ATSC5i	numeric	72 unique values 0 missing
ATSC5m	numeric	73 unique values 0 missing
ATSC5p	numeric	73 unique values 0 missing
ATSC5s	numeric	73 unique values 0 missing
ATSC5v	numeric	73 unique values 0 missing
ATSC6e	numeric	72 unique values 0 missing
ATSC6i	numeric	71 unique values 0 missing
ATSC6m	numeric	73 unique values 0 missing
ATSC6p	numeric	73 unique values 0 missing
ATSC6s	numeric	73 unique values 0 missing
ATSC6v	numeric	73 unique values 0 missing
ATSC7e	numeric	71 unique values 0 missing
ATSC7i	numeric	72 unique values 0 missing
ATSC7m	numeric	73 unique values 0 missing
ATSC7p	numeric	72 unique values 0 missing
ATSC7s	numeric	73 unique values 0 missing
ATSC7v	numeric	73 unique values 0 missing
ATSC8e	numeric	72 unique values 0 missing
ATSC8i	numeric	70 unique values 0 missing
ATSC8m	numeric	73 unique values 0 missing
ATSC8p	numeric	73 unique values 0 missing
ATSC8s	numeric	73 unique values 0 missing
ATSC8v	numeric	73 unique values 0 missing
BAC	numeric	33 unique values 0 missing
BBI	numeric	35 unique values 0 missing
BIC0	numeric	48 unique values 0 missing
BIC1	numeric	59 unique values 0 missing
BIC2	numeric	62 unique values 0 missing
BIC3	numeric	56 unique values 0 missing
BIC4	numeric	54 unique values 0 missing
BIC5	numeric	54 unique values 0 missing
BID	numeric	43 unique values 0 missing
BLI	numeric	61 unique values 0 missing
BLTA96	numeric	67 unique values 0 missing
BLTD48	numeric	64 unique values 0 missing
BLTF96	numeric	64 unique values 0 missing
Br.094	numeric	2 unique values 0 missing
C.	numeric	62 unique values 0 missing
C.001	numeric	5 unique values 0 missing
C.002	numeric	8 unique values 0 missing
C.003	numeric	2 unique values 0 missing
C.004	numeric	2 unique values 0 missing
C.005	numeric	5 unique values 0 missing
C.006	numeric	9 unique values 0 missing
C.008	numeric	4 unique values 0 missing
C.009	numeric	2 unique values 0 missing
C.011	numeric	2 unique values 0 missing
C.012	numeric	2 unique values 0 missing
C.013	numeric	3 unique values 0 missing
C.015	numeric	2 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

132

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

131

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3StdDevOfNumericAtts

3.22

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

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

10.68

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

-0.48

First quartile of kurtosis among attributes of the numeric type.

REPTreeDepth1AUC

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

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

1.43

First quartile of means among attributes of the numeric type.

REPTreeDepth1ErrRate

Error rate 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.

REPTreeDepth1Kappa

Kappa coefficient 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

0.02

First quartile of skewness among attributes of the numeric type.

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

0.73

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.25

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

3.97

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

Entropy of the target attribute values.

kNN1NKappa

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.04

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

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

-1.08

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.18

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

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.03

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

122.77

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

0.42

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

1.81

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

0.36

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

-1.15

Minimum skewness among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

AutoCorrelation

0.43

Average class difference between consecutive instances.

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

8.54

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.83

Third quartile of kurtosis 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

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

47.29

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.24

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.53

Third quartile of means among attributes of the numeric type.

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

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

0.76

Percentage of nominal attributes.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.9

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

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

1.87

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.

Show all 107 properties