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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4481

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: CHEMBL4481 (TID: 12425), and it has 913 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	437 unique values 0 missing
molecule_id (row identifier)	nominal	913 unique values 0 missing
H.049	numeric	5 unique values 0 missing
GMTIV	numeric	791 unique values 0 missing
SMTIV	numeric	786 unique values 0 missing
Eta_betaS	numeric	105 unique values 0 missing
P_VSA_LogP_6	numeric	103 unique values 0 missing
nHAcc	numeric	12 unique values 0 missing
ATS1s	numeric	603 unique values 0 missing
Chi1_EA.ed.	numeric	524 unique values 0 missing
SpMax4_Bh.m.	numeric	573 unique values 0 missing
ON1	numeric	229 unique values 0 missing
Chi0_AEA.bo.	numeric	395 unique values 0 missing
Chi0_AEA.dm.	numeric	395 unique values 0 missing
Chi0_AEA.ed.	numeric	395 unique values 0 missing
Chi0_AEA.ri.	numeric	395 unique values 0 missing
Chi0_EA	numeric	395 unique values 0 missing
SpMaxA_AEA.ri.	numeric	285 unique values 0 missing
Chi0_EA.ed.	numeric	531 unique values 0 missing
Dz	numeric	200 unique values 0 missing
IVDM	numeric	239 unique values 0 missing
SpMaxA_EA.bo.	numeric	270 unique values 0 missing
Chi1_AEA.bo.	numeric	470 unique values 0 missing
Chi1_AEA.dm.	numeric	470 unique values 0 missing
Chi1_AEA.ed.	numeric	470 unique values 0 missing
Chi1_AEA.ri.	numeric	470 unique values 0 missing
Chi1_EA	numeric	470 unique values 0 missing
X1	numeric	392 unique values 0 missing
LPRS	numeric	554 unique values 0 missing
Chi1_EA.ri.	numeric	774 unique values 0 missing
Chi0_EA.ri.	numeric	739 unique values 0 missing
SpMax5_Bh.e.	numeric	538 unique values 0 missing
SpMaxA_EA	numeric	208 unique values 0 missing
Eig14_AEA.ed.	numeric	304 unique values 0 missing
SpMaxA_AEA.ed.	numeric	294 unique values 0 missing
SNar	numeric	156 unique values 0 missing
MW	numeric	556 unique values 0 missing
CATS2D_04_AA	numeric	8 unique values 0 missing
IDDM	numeric	316 unique values 0 missing
SdNH	numeric	196 unique values 0 missing
SpMax5_Bh.m.	numeric	613 unique values 0 missing
BID	numeric	194 unique values 0 missing
nSK	numeric	40 unique values 0 missing
Psi_e_0	numeric	748 unique values 0 missing
IDM	numeric	487 unique values 0 missing
SpAD_AEA.ri.	numeric	785 unique values 0 missing
X1Mad	numeric	736 unique values 0 missing
SpAD_AEA.dm.	numeric	780 unique values 0 missing
SpAD_EA	numeric	551 unique values 0 missing
MPC01	numeric	47 unique values 0 missing
MWC01	numeric	47 unique values 0 missing
nBO	numeric	47 unique values 0 missing
SRW02	numeric	47 unique values 0 missing
Eig08_AEA.dm.	numeric	579 unique values 0 missing
SpAD_AEA.bo.	numeric	644 unique values 0 missing
P_VSA_MR_7	numeric	62 unique values 0 missing
XMOD	numeric	712 unique values 0 missing
SpMax5_Bh.i.	numeric	541 unique values 0 missing
Xu	numeric	552 unique values 0 missing
SpMaxA_EA.ed.	numeric	364 unique values 0 missing
IDET	numeric	544 unique values 0 missing
piPC01	numeric	92 unique values 0 missing
SCBO	numeric	92 unique values 0 missing
CATS2D_06_AL	numeric	18 unique values 0 missing
Eig13_AEA.ed.	numeric	314 unique values 0 missing
SpMax8_Bh.s.	numeric	568 unique values 0 missing
SpMaxA_EA.ri.	numeric	247 unique values 0 missing
SpMaxA_AEA.bo.	numeric	279 unique values 0 missing
X2	numeric	504 unique values 0 missing
ZM1Mad	numeric	657 unique values 0 missing
Xt	numeric	135 unique values 0 missing
C.032	numeric	2 unique values 0 missing
SpMax5_Bh.v.	numeric	577 unique values 0 missing
X0	numeric	257 unique values 0 missing
SpAD_EA.ri.	numeric	791 unique values 0 missing
SpAD_AEA.ed.	numeric	554 unique values 0 missing
Eig07_AEA.dm.	numeric	616 unique values 0 missing
N.075	numeric	6 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
nHet	numeric	13 unique values 0 missing
ATSC7e	numeric	464 unique values 0 missing
IDMT	numeric	549 unique values 0 missing
RDSQ	numeric	553 unique values 0 missing
C.042	numeric	3 unique values 0 missing
MWC02	numeric	101 unique values 0 missing
ZM1	numeric	101 unique values 0 missing
P_VSA_m_2	numeric	664 unique values 0 missing
Eig12_AEA.bo.	numeric	381 unique values 0 missing
NdNH	numeric	3 unique values 0 missing
Psi_e_1	numeric	730 unique values 0 missing
SM02_AEA.bo.	numeric	309 unique values 0 missing
Eig05_AEA.bo.	numeric	495 unique values 0 missing
Eig15_AEA.ed.	numeric	309 unique values 0 missing
Eig12_AEA.ed.	numeric	319 unique values 0 missing
C.027	numeric	5 unique values 0 missing
ON0	numeric	139 unique values 0 missing
SRW04	numeric	146 unique values 0 missing
X3	numeric	533 unique values 0 missing
SpMax4_Bh.p.	numeric	523 unique values 0 missing
Eta_epsi	numeric	495 unique values 0 missing
Eig04_EA.bo.	numeric	514 unique values 0 missing
SM14_AEA.ri.	numeric	514 unique values 0 missing
ATS4m	numeric	685 unique values 0 missing
BBI	numeric	67 unique values 0 missing
MPC02	numeric	67 unique values 0 missing
SM02_EA	numeric	67 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
X4	numeric	542 unique values 0 missing
X0sol	numeric	340 unique values 0 missing
SM03_AEA.bo.	numeric	415 unique values 0 missing
SpMax3_Bh.m.	numeric	554 unique values 0 missing
S1K	numeric	514 unique values 0 missing
SssO	numeric	224 unique values 0 missing
X1sol	numeric	442 unique values 0 missing
MWC03	numeric	191 unique values 0 missing
ZM2	numeric	191 unique values 0 missing
Ui	numeric	27 unique values 0 missing
Eig08_EA.bo.	numeric	486 unique values 0 missing
Eig09_EA	numeric	363 unique values 0 missing
SM03_AEA.dm.	numeric	363 unique values 0 missing
Eig05_EA.bo.	numeric	526 unique values 0 missing
SM15_AEA.ri.	numeric	526 unique values 0 missing
Eig07_EA.ri.	numeric	574 unique values 0 missing
Eta_alpha	numeric	360 unique values 0 missing
GGI10	numeric	145 unique values 0 missing
Eig07_EA	numeric	393 unique values 0 missing
SM15_AEA.bo.	numeric	393 unique values 0 missing
ATS1m	numeric	491 unique values 0 missing
Eig04_EA.ri.	numeric	589 unique values 0 missing
CATS2D_02_DD	numeric	4 unique values 0 missing
Eig07_AEA.ri.	numeric	589 unique values 0 missing
Eig14_EA.bo.	numeric	343 unique values 0 missing
ATSC2e	numeric	386 unique values 0 missing
ATS5m	numeric	704 unique values 0 missing
ATSC6e	numeric	509 unique values 0 missing
nRCONHR	numeric	2 unique values 0 missing
SM04_AEA.bo.	numeric	498 unique values 0 missing
NaasC	numeric	11 unique values 0 missing
Eig10_AEA.ri.	numeric	513 unique values 0 missing
ATS8s	numeric	560 unique values 0 missing

Show first 100 features

107 properties

NumberOfInstances

913

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.

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

-1.58

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

8.81

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.32

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

16821.9

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

Quartile2SkewnessOfNumericAtts

0.21

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

0.15

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

1.34

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.

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

2.2

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.08

Minimum standard deviation of attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.27

Third quartile of kurtosis among attributes of the numeric type.

AutoCorrelation

-0.01

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

18229.56

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.73

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

0.71

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

-0.11

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

0.61

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

288.19

Mean of means among attributes of the numeric type.

NaiveBayesErrRate

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

Quartile1KurtosisOfNumericAtts

-0.99

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

6.02

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

1.45

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

-0.4

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

0.21

Mean skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.54

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

300.84

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