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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4805

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: CHEMBL4805 (TID: 10417), and it has 1591 rows and 137 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.

139 features

pXC50 (target)	numeric	358 unique values 0 missing
molecule_id (row identifier)	nominal	1591 unique values 0 missing
PW3	numeric	76 unique values 0 missing
SaaCH	numeric	1466 unique values 0 missing
P_VSA_s_6	numeric	429 unique values 0 missing
PW2	numeric	68 unique values 0 missing
NaaCH	numeric	23 unique values 0 missing
SpMAD_EA.ed.	numeric	603 unique values 0 missing
SpMin3_Bh.i.	numeric	462 unique values 0 missing
SpMax3_Bh.p.	numeric	514 unique values 0 missing
RBN	numeric	16 unique values 0 missing
JGI3	numeric	65 unique values 0 missing
SpMAD_AEA.bo.	numeric	162 unique values 0 missing
P_VSA_s_4	numeric	547 unique values 0 missing
P_VSA_i_2	numeric	1087 unique values 0 missing
P_VSA_e_2	numeric	1087 unique values 0 missing
P_VSA_m_2	numeric	1104 unique values 0 missing
GATS2m	numeric	412 unique values 0 missing
JGI7	numeric	21 unique values 0 missing
P_VSA_MR_6	numeric	763 unique values 0 missing
GATS3m	numeric	493 unique values 0 missing
AAC	numeric	515 unique values 0 missing
IC0	numeric	515 unique values 0 missing
P_VSA_MR_7	numeric	117 unique values 0 missing
Eig02_EA.ed.	numeric	592 unique values 0 missing
SM11_AEA.dm.	numeric	592 unique values 0 missing
SpMAD_AEA.ri.	numeric	153 unique values 0 missing
GATS1m	numeric	404 unique values 0 missing
C.024	numeric	21 unique values 0 missing
GATS2p	numeric	466 unique values 0 missing
Eta_B_A	numeric	36 unique values 0 missing
GATS2i	numeric	518 unique values 0 missing
Ui	numeric	36 unique values 0 missing
BIC1	numeric	263 unique values 0 missing
SpMAD_EA	numeric	137 unique values 0 missing
SpMaxA_EA.dm.	numeric	110 unique values 0 missing
Eta_betaP	numeric	63 unique values 0 missing
nCar	numeric	29 unique values 0 missing
F.083	numeric	4 unique values 0 missing
Eta_betaS_A	numeric	112 unique values 0 missing
C.013	numeric	3 unique values 0 missing
nCRX3	numeric	3 unique values 0 missing
P_VSA_LogP_3	numeric	131 unique values 0 missing
JGI2	numeric	89 unique values 0 missing
BIC2	numeric	247 unique values 0 missing
nCL	numeric	5 unique values 0 missing
NsCl	numeric	5 unique values 0 missing
P_VSA_e_4	numeric	5 unique values 0 missing
CATS2D_06_LL	numeric	29 unique values 0 missing
SM05_EA.dm.	numeric	144 unique values 0 missing
Cl.089	numeric	5 unique values 0 missing
SM07_EA.dm.	numeric	163 unique values 0 missing
BIC0	numeric	187 unique values 0 missing
SssssC	numeric	422 unique values 0 missing
nBM	numeric	33 unique values 0 missing
Uc	numeric	33 unique values 0 missing
SpMAD_AEA.ed.	numeric	188 unique values 0 missing
MATS1m	numeric	174 unique values 0 missing
AMW	numeric	861 unique values 0 missing
Me	numeric	105 unique values 0 missing
Eta_beta	numeric	175 unique values 0 missing
Eig14_EA.ri.	numeric	758 unique values 0 missing
SIC2	numeric	258 unique values 0 missing
SIC0	numeric	197 unique values 0 missing
Eig14_EA	numeric	548 unique values 0 missing
SM08_AEA.dm.	numeric	548 unique values 0 missing
SpMax5_Bh.i.	numeric	492 unique values 0 missing
SpMin3_Bh.e.	numeric	441 unique values 0 missing
ATSC2s	numeric	1496 unique values 0 missing
nCsp2	numeric	30 unique values 0 missing
SIC1	numeric	285 unique values 0 missing
IVDE	numeric	302 unique values 0 missing
Eig14_EA.ed.	numeric	687 unique values 0 missing
SM09_AEA.ri.	numeric	687 unique values 0 missing
SpMin5_Bh.p.	numeric	487 unique values 0 missing
Eig01_EA.dm.	numeric	96 unique values 0 missing
SpMax_EA.dm.	numeric	96 unique values 0 missing
GATS2v	numeric	405 unique values 0 missing
ATSC1s	numeric	1317 unique values 0 missing
SpMin5_Bh.v.	numeric	500 unique values 0 missing
RBF	numeric	131 unique values 0 missing
Eig14_AEA.ri.	numeric	845 unique values 0 missing
Eig14_EA.bo.	numeric	633 unique values 0 missing
MATS2p	numeric	368 unique values 0 missing
ATSC6s	numeric	1519 unique values 0 missing
P_VSA_m_4	numeric	25 unique values 0 missing
SpMax3_Bh.e.	numeric	450 unique values 0 missing
IC1	numeric	666 unique values 0 missing
P_VSA_LogP_8	numeric	24 unique values 0 missing
CIC2	numeric	769 unique values 0 missing
Eta_betaP_A	numeric	250 unique values 0 missing
JGT	numeric	306 unique values 0 missing
X.	numeric	114 unique values 0 missing
Eig13_EA.ri.	numeric	798 unique values 0 missing
ATSC1m	numeric	1034 unique values 0 missing
DECC	numeric	546 unique values 0 missing
Eig01_AEA.dm.	numeric	339 unique values 0 missing
SpDiam_AEA.dm.	numeric	339 unique values 0 missing
SpMax_AEA.dm.	numeric	339 unique values 0 missing
SM09_EA.bo.	numeric	784 unique values 0 missing
Eig13_EA.bo.	numeric	641 unique values 0 missing
Eig13_AEA.ri.	numeric	832 unique values 0 missing
Eig13_EA	numeric	582 unique values 0 missing
SM07_AEA.dm.	numeric	582 unique values 0 missing
piPC01	numeric	98 unique values 0 missing
SCBO	numeric	98 unique values 0 missing
MAXDN	numeric	1014 unique values 0 missing
CATS2D_07_LL	numeric	29 unique values 0 missing
Eta_sh_y	numeric	237 unique values 0 missing
SM10_EA.bo.	numeric	774 unique values 0 missing
H.051	numeric	12 unique values 0 missing
SM11_EA.bo.	numeric	808 unique values 0 missing
MATS1v	numeric	161 unique values 0 missing
ATSC2e	numeric	635 unique values 0 missing
SM12_EA.bo.	numeric	801 unique values 0 missing
CATS2D_05_LL	numeric	25 unique values 0 missing
SpMAD_AEA.dm.	numeric	189 unique values 0 missing
S2K	numeric	903 unique values 0 missing
SpMin5_Bh.m.	numeric	527 unique values 0 missing
BIC3	numeric	196 unique values 0 missing
JGI9	numeric	19 unique values 0 missing
Eig03_AEA.dm.	numeric	588 unique values 0 missing
RDCHI	numeric	745 unique values 0 missing
piPC02	numeric	231 unique values 0 missing
SM02_EA.bo.	numeric	231 unique values 0 missing
Eig02_EA	numeric	413 unique values 0 missing
SM10_AEA.bo.	numeric	413 unique values 0 missing
CIC1	numeric	797 unique values 0 missing
SM06_EA.bo.	numeric	706 unique values 0 missing
HVcpx	numeric	561 unique values 0 missing
Eig14_AEA.ed.	numeric	543 unique values 0 missing
Eig13_AEA.bo.	numeric	600 unique values 0 missing
ATSC6e	numeric	880 unique values 0 missing
Eig02_EA.bo.	numeric	419 unique values 0 missing
SM12_AEA.ri.	numeric	419 unique values 0 missing
nX	numeric	9 unique values 0 missing
SpMin2_Bh.i.	numeric	317 unique values 0 missing
SpMin1_Bh.m.	numeric	202 unique values 0 missing
SpMin4_Bh.p.	numeric	472 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1591

Number of instances (rows) of the dataset.

NumberOfFeatures

139

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

138

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.09

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.46

Second quartile (Median) of kurtosis 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

0.66

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.77

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.12

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.58

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.93

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.42

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

MaxKurtosisOfNumericAtts

32.02

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.99

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

152.46

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.87

Third quartile of kurtosis among attributes of the numeric type.

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.

PercentageOfNumericFeatures

99.28

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.95

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.72

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.53

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.02

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

64.21

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.14

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.84

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.64

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.

MeanKurtosisOfNumericAtts

1.94

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

10.99

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.05

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.26

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.13

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

Show all 62 properties