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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL203

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: CHEMBL203 (TID: 9), and it has 5013 rows and 144 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.

146 features

pXC50 (target)	numeric	1580 unique values 0 missing
molecule_id (row identifier)	nominal	5013 unique values 0 missing
C.030	numeric	3 unique values 0 missing
nPyrimidines	numeric	3 unique values 0 missing
C.029	numeric	5 unique values 0 missing
CATS2D_04_DA	numeric	11 unique values 0 missing
nArNHR	numeric	4 unique values 0 missing
C.028	numeric	5 unique values 0 missing
N.075	numeric	7 unique values 0 missing
NaaN	numeric	7 unique values 0 missing
H.049	numeric	7 unique values 0 missing
Eig01_EA.bo.	numeric	861 unique values 0 missing
SM11_AEA.ri.	numeric	861 unique values 0 missing
SpMax_EA.bo.	numeric	861 unique values 0 missing
SpDiam_EA.bo.	numeric	864 unique values 0 missing
nR10	numeric	5 unique values 0 missing
NssNH	numeric	8 unique values 0 missing
Eig01_AEA.ed.	numeric	866 unique values 0 missing
SpMax_AEA.ed.	numeric	866 unique values 0 missing
Eig02_EA.bo.	numeric	951 unique values 0 missing
SM12_AEA.ri.	numeric	951 unique values 0 missing
SssNH	numeric	2089 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
SpDiam_EA.ed.	numeric	1881 unique values 0 missing
P_VSA_i_4	numeric	816 unique values 0 missing
P_VSA_LogP_4	numeric	1015 unique values 0 missing
O.	numeric	153 unique values 0 missing
N.068	numeric	3 unique values 0 missing
P_VSA_LogP_8	numeric	51 unique values 0 missing
P_VSA_LogP_6	numeric	445 unique values 0 missing
nR06	numeric	8 unique values 0 missing
nN	numeric	16 unique values 0 missing
NdssC	numeric	14 unique values 0 missing
SaaN	numeric	2281 unique values 0 missing
Eig01_EA.ed.	numeric	1547 unique values 0 missing
SM10_AEA.dm.	numeric	1547 unique values 0 missing
SpMax_EA.ed.	numeric	1547 unique values 0 missing
nAB	numeric	29 unique values 0 missing
IC3	numeric	1332 unique values 0 missing
N.073	numeric	5 unique values 0 missing
Eig01_AEA.dm.	numeric	1037 unique values 0 missing
SpMax_AEA.dm.	numeric	1037 unique values 0 missing
GATS5i	numeric	689 unique values 0 missing
SM15_EA.bo.	numeric	1955 unique values 0 missing
Eig01_AEA.bo.	numeric	648 unique values 0 missing
SpMax_AEA.bo.	numeric	648 unique values 0 missing
SM14_EA.bo.	numeric	1894 unique values 0 missing
P_VSA_MR_7	numeric	375 unique values 0 missing
SpDiam_AEA.dm.	numeric	1042 unique values 0 missing
nArX	numeric	7 unique values 0 missing
CATS2D_02_AA	numeric	10 unique values 0 missing
nR.Cp	numeric	2 unique values 0 missing
nX	numeric	7 unique values 0 missing
Eig03_EA	numeric	913 unique values 0 missing
SM11_AEA.bo.	numeric	913 unique values 0 missing
SM12_EA.bo.	numeric	1800 unique values 0 missing
SM13_EA.bo.	numeric	1889 unique values 0 missing
C.015	numeric	2 unique values 0 missing
NdCH2	numeric	2 unique values 0 missing
P_VSA_LogP_5	numeric	2558 unique values 0 missing
Eig01_EA	numeric	660 unique values 0 missing
SM09_AEA.bo.	numeric	660 unique values 0 missing
SpDiam_EA	numeric	660 unique values 0 missing
SpMax_EA	numeric	660 unique values 0 missing
Eta_betaS_A	numeric	160 unique values 0 missing
RFD	numeric	76 unique values 0 missing
RCI	numeric	80 unique values 0 missing
SM11_EA.bo.	numeric	1753 unique values 0 missing
D.Dtr10	numeric	1362 unique values 0 missing
Vindex	numeric	313 unique values 0 missing
Eig01_EA.dm.	numeric	220 unique values 0 missing
SpMax_EA.dm.	numeric	220 unique values 0 missing
JGI5	numeric	41 unique values 0 missing
PCD	numeric	2199 unique values 0 missing
Xindex	numeric	409 unique values 0 missing
Eig03_AEA.ri.	numeric	971 unique values 0 missing
IC4	numeric	1223 unique values 0 missing
nCar	numeric	32 unique values 0 missing
NaaaC	numeric	8 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
SAdon	numeric	167 unique values 0 missing
SpMin3_Bh.s.	numeric	821 unique values 0 missing
F.084	numeric	6 unique values 0 missing
CATS2D_05_DA	numeric	13 unique values 0 missing
SpMax2_Bh.m.	numeric	607 unique values 0 missing
SpMax3_Bh.m.	numeric	827 unique values 0 missing
SpMax1_Bh.i.	numeric	324 unique values 0 missing
P_VSA_e_3	numeric	675 unique values 0 missing
IC5	numeric	1198 unique values 0 missing
Eig08_EA.ed.	numeric	2216 unique values 0 missing
SM03_AEA.ri.	numeric	2216 unique values 0 missing
IC2	numeric	1519 unique values 0 missing
TRS	numeric	45 unique values 0 missing
SM10_EA.dm.	numeric	750 unique values 0 missing
SpMin5_Bh.m.	numeric	890 unique values 0 missing
SpMin3_Bh.p.	numeric	592 unique values 0 missing
Yindex	numeric	764 unique values 0 missing
SpMax2_Bh.v.	numeric	481 unique values 0 missing
piPC09	numeric	1795 unique values 0 missing
CATS2D_02_DL	numeric	18 unique values 0 missing
SpMin1_Bh.i.	numeric	270 unique values 0 missing
Eig02_AEA.bo.	numeric	776 unique values 0 missing
SM14_EA.ed.	numeric	2253 unique values 0 missing
SM10_EA.bo.	numeric	1646 unique values 0 missing
C.017	numeric	5 unique values 0 missing
nR.Ct	numeric	5 unique values 0 missing
SpMin1_Bh.e.	numeric	250 unique values 0 missing
Eig08_EA.bo.	numeric	1435 unique values 0 missing
MATS1p	numeric	432 unique values 0 missing
P_VSA_p_1	numeric	168 unique values 0 missing
SpMAD_AEA.ed.	numeric	264 unique values 0 missing
SM11_EA.ed.	numeric	2162 unique values 0 missing
Eig03_AEA.bo.	numeric	882 unique values 0 missing
SpMax1_Bh.s.	numeric	413 unique values 0 missing
SpMin5_Bh.s.	numeric	973 unique values 0 missing
SaaaC	numeric	1694 unique values 0 missing
SM12_EA.ed.	numeric	2175 unique values 0 missing
SM15_EA.dm.	numeric	255 unique values 0 missing
SpMax2_Bh.p.	numeric	488 unique values 0 missing
SpMin1_Bh.v.	numeric	221 unique values 0 missing
SIC3	numeric	295 unique values 0 missing
CATS2D_02_DD	numeric	5 unique values 0 missing
Rperim	numeric	39 unique values 0 missing
SM15_EA.ed.	numeric	2252 unique values 0 missing
ATS7m	numeric	1773 unique values 0 missing
SM13_EA.dm.	numeric	256 unique values 0 missing
BIC3	numeric	272 unique values 0 missing
Eig08_EA	numeric	1307 unique values 0 missing
SM02_AEA.dm.	numeric	1307 unique values 0 missing
Ui	numeric	40 unique values 0 missing
SpMin1_Bh.p.	numeric	232 unique values 0 missing
nBM	numeric	38 unique values 0 missing
Uc	numeric	38 unique values 0 missing
Chi1_EA.dm.	numeric	3756 unique values 0 missing
SpMin2_Bh.i.	numeric	440 unique values 0 missing
BIC2	numeric	314 unique values 0 missing
nCIR	numeric	25 unique values 0 missing
BIC4	numeric	247 unique values 0 missing
P_VSA_m_2	numeric	4053 unique values 0 missing
MATS1i	numeric	627 unique values 0 missing
Eig07_AEA.ed.	numeric	1604 unique values 0 missing
IDDE	numeric	686 unique values 0 missing
Eig08_AEA.ri.	numeric	1448 unique values 0 missing
SM10_EA.ed.	numeric	2075 unique values 0 missing
SpDiam_AEA.ri.	numeric	739 unique values 0 missing
Eig07_EA.bo.	numeric	1371 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

5013

Number of instances (rows) of the dataset.

NumberOfFeatures

146

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

145

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

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

211.8

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

0.51

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

0.03

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

0.5

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

-3.09

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

9.73

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

4.62

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

-0.06

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

89.83

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.32

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.9

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

0.68

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

14.84

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

1.14

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

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

11.11

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

0.61

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.26

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

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

0.98

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_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

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_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

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

-0.33

First quartile of skewness among attributes of the numeric type.

REPTreeDepth1Kappa

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

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

0.92

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.21

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

REPTreeDepth2AUC

Area Under the ROC Curve 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

4.29

Mean standard deviation of attributes of the numeric type.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

REPTreeDepth2ErrRate

Error rate 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

2.15

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

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

DecisionStumpAUC

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.92

Minimum kurtosis among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.71

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

190.09

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.09

Minimum of means among attributes of the numeric type.

Quartile2MutualInformation

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

Show all 107 properties