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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4657

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL4657 (TID: 20151), and it has 1427 rows and 139 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.

141 features

pXC50 (target)	numeric	467 unique values 0 missing
molecule_id (row identifier)	nominal	1427 unique values 0 missing
CATS2D_03_PL	numeric	6 unique values 0 missing
GATS4v	numeric	394 unique values 0 missing
CATS2D_03_DL	numeric	9 unique values 0 missing
SM15_EA.dm.	numeric	190 unique values 0 missing
SM11_EA.dm.	numeric	206 unique values 0 missing
F.084	numeric	7 unique values 0 missing
SM05_EA.dm.	numeric	200 unique values 0 missing
SM07_EA.dm.	numeric	226 unique values 0 missing
SsF	numeric	726 unique values 0 missing
SpDiam_EA.dm.	numeric	125 unique values 0 missing
SM13_EA.dm.	numeric	202 unique values 0 missing
GATS5i	numeric	492 unique values 0 missing
N.067	numeric	3 unique values 0 missing
Eig01_AEA.ed.	numeric	456 unique values 0 missing
SpMax_AEA.ed.	numeric	456 unique values 0 missing
Eig01_EA.dm.	numeric	103 unique values 0 missing
SpMax_EA.dm.	numeric	103 unique values 0 missing
nRNHR	numeric	3 unique values 0 missing
SM08_EA.dm.	numeric	322 unique values 0 missing
nF	numeric	11 unique values 0 missing
NsF	numeric	11 unique values 0 missing
SaasN	numeric	185 unique values 0 missing
SM06_EA.dm.	numeric	369 unique values 0 missing
SM12_EA.dm.	numeric	266 unique values 0 missing
NaasN	numeric	3 unique values 0 missing
nArX	numeric	7 unique values 0 missing
CATS2D_06_PL	numeric	7 unique values 0 missing
Eig01_AEA.dm.	numeric	368 unique values 0 missing
SpMax_AEA.dm.	numeric	368 unique values 0 missing
MLOGP2	numeric	937 unique values 0 missing
SpDiam_AEA.dm.	numeric	419 unique values 0 missing
SM10_EA.dm.	numeric	285 unique values 0 missing
ATSC6s	numeric	1340 unique values 0 missing
SsssCH	numeric	954 unique values 0 missing
CATS2D_06_DD	numeric	5 unique values 0 missing
C.026	numeric	7 unique values 0 missing
Me	numeric	94 unique values 0 missing
Eig03_EA.dm.	numeric	127 unique values 0 missing
Eig01_EA.ed.	numeric	627 unique values 0 missing
SM10_AEA.dm.	numeric	627 unique values 0 missing
SpMax_EA.ed.	numeric	627 unique values 0 missing
nX	numeric	11 unique values 0 missing
Eig01_EA.ri.	numeric	449 unique values 0 missing
SpMax_EA.ri.	numeric	449 unique values 0 missing
CATS2D_00_DD	numeric	4 unique values 0 missing
CATS2D_00_DP	numeric	4 unique values 0 missing
CATS2D_00_PP	numeric	4 unique values 0 missing
NsNH2	numeric	4 unique values 0 missing
JGI9	numeric	23 unique values 0 missing
BLI	numeric	335 unique values 0 missing
CATS2D_02_PL	numeric	6 unique values 0 missing
GATS5e	numeric	755 unique values 0 missing
ATSC4e	numeric	838 unique values 0 missing
N.066	numeric	4 unique values 0 missing
nRNH2	numeric	4 unique values 0 missing
CATS2D_04_PL	numeric	6 unique values 0 missing
X2Av	numeric	111 unique values 0 missing
nRCN	numeric	3 unique values 0 missing
X1Av	numeric	142 unique values 0 missing
C.011	numeric	3 unique values 0 missing
SpMax1_Bh.s.	numeric	95 unique values 0 missing
Eig02_EA.dm.	numeric	116 unique values 0 missing
CATS2D_03_AA	numeric	8 unique values 0 missing
SpMin2_Bh.e.	numeric	321 unique values 0 missing
ATSC7e	numeric	834 unique values 0 missing
Mi	numeric	87 unique values 0 missing
SssNH	numeric	429 unique values 0 missing
SM04_EA.dm.	numeric	402 unique values 0 missing
CATS2D_05_PL	numeric	7 unique values 0 missing
DELS	numeric	1323 unique values 0 missing
CATS2D_02_DL	numeric	9 unique values 0 missing
MATS4s	numeric	342 unique values 0 missing
SM09_EA.dm.	numeric	215 unique values 0 missing
P_VSA_LogP_6	numeric	108 unique values 0 missing
C.043	numeric	3 unique values 0 missing
ZM1Kup	numeric	1097 unique values 0 missing
GATS5s	numeric	783 unique values 0 missing
ATSC3e	numeric	800 unique values 0 missing
SpMin6_Bh.i.	numeric	482 unique values 0 missing
CATS2D_06_DL	numeric	12 unique values 0 missing
Psi_e_A	numeric	664 unique values 0 missing
Psi_i_A	numeric	664 unique values 0 missing
CATS2D_06_DP	numeric	5 unique values 0 missing
SM14_EA.dm.	numeric	245 unique values 0 missing
GGI6	numeric	580 unique values 0 missing
MATS6i	numeric	409 unique values 0 missing
P_VSA_e_6	numeric	11 unique values 0 missing
SRW09	numeric	102 unique values 0 missing
SssCH2	numeric	1203 unique values 0 missing
C.006	numeric	8 unique values 0 missing
Eig02_EA.bo.	numeric	546 unique values 0 missing
SM12_AEA.ri.	numeric	546 unique values 0 missing
C.003	numeric	6 unique values 0 missing
P_VSA_p_2	numeric	354 unique values 0 missing
nCrs	numeric	11 unique values 0 missing
P_VSA_LogP_2	numeric	353 unique values 0 missing
SpMax2_Bh.s.	numeric	148 unique values 0 missing
ATSC5e	numeric	913 unique values 0 missing
B.112	numeric	2 unique values 0 missing
nB	numeric	2 unique values 0 missing
NsssB	numeric	2 unique values 0 missing
SsssB	numeric	33 unique values 0 missing
Eig01_AEA.ri.	numeric	470 unique values 0 missing
SpMax_AEA.ri.	numeric	470 unique values 0 missing
Vindex	numeric	239 unique values 0 missing
X.	numeric	112 unique values 0 missing
nCsp2	numeric	25 unique values 0 missing
GATS6p	numeric	481 unique values 0 missing
JGI8	numeric	21 unique values 0 missing
CATS2D_03_DA	numeric	7 unique values 0 missing
nROH	numeric	5 unique values 0 missing
NsOH	numeric	5 unique values 0 missing
O.056	numeric	5 unique values 0 missing
SpMin5_Bh.i.	numeric	504 unique values 0 missing
Eig05_EA.dm.	numeric	93 unique values 0 missing
X0Av	numeric	157 unique values 0 missing
GATS6i	numeric	502 unique values 0 missing
SsOH	numeric	121 unique values 0 missing
SpMax7_Bh.m.	numeric	497 unique values 0 missing
nCb.	numeric	11 unique values 0 missing
SpDiam_EA.ed.	numeric	745 unique values 0 missing
CATS2D_04_DD	numeric	4 unique values 0 missing
CATS2D_06_DA	numeric	8 unique values 0 missing
H.046	numeric	21 unique values 0 missing
CATS2D_02_DD	numeric	4 unique values 0 missing
NssNH	numeric	5 unique values 0 missing
GATS7p	numeric	519 unique values 0 missing
piPC06	numeric	810 unique values 0 missing
nBM	numeric	27 unique values 0 missing
Uc	numeric	27 unique values 0 missing
SpAD_EA.dm.	numeric	425 unique values 0 missing
C.018	numeric	2 unique values 0 missing
piPC05	numeric	757 unique values 0 missing
MATS4p	numeric	347 unique values 0 missing
SaasC	numeric	1119 unique values 0 missing
SpMax2_Bh.e.	numeric	254 unique values 0 missing
nR.Cs	numeric	5 unique values 0 missing
SpMax3_Bh.s.	numeric	232 unique values 0 missing
SpMax1_Bh.v.	numeric	304 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1427

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

1.3

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

Dimensionality

0.1

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

1.37

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

EquivalentNumberOfAtts

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

MeanSkewnessOfNumericAtts

0.84

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

3.94

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.65

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.61

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.14

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.89

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

53.2

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.09

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

512.76

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.97

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-5.39

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.38

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

6.45

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.41

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.76

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

MaxStdDevOfNumericAtts

180.77

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.68

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

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

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

4.75

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.22

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

9.08

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.29

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

AutoCorrelation

0.31

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

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

Show all 62 properties