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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2010624

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: CHEMBL2010624 (TID: 104492), and it has 11 rows and 294 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.

296 features

pXC50 (target)	numeric	11 unique values 0 missing
molecule_id (row identifier)	nominal	11 unique values 0 missing
ATS1m	numeric	11 unique values 0 missing
ATSC2s	numeric	11 unique values 0 missing
ATS1p	numeric	11 unique values 0 missing
Chi0_EA.dm.	numeric	8 unique values 0 missing
ATS1s	numeric	10 unique values 0 missing
Chi1_EA.dm.	numeric	8 unique values 0 missing
ATS1v	numeric	11 unique values 0 missing
Eig03_EA.bo.	numeric	11 unique values 0 missing
ATS2e	numeric	11 unique values 0 missing
Eta_B	numeric	8 unique values 0 missing
ATS2i	numeric	11 unique values 0 missing
GATS2s	numeric	11 unique values 0 missing
ATS2m	numeric	11 unique values 0 missing
GATS6p	numeric	11 unique values 0 missing
ATS2p	numeric	10 unique values 0 missing
GATS6s	numeric	11 unique values 0 missing
ATS2v	numeric	11 unique values 0 missing
GATS6v	numeric	9 unique values 0 missing
ATS3e	numeric	11 unique values 0 missing
GGI1	numeric	5 unique values 0 missing
ATS3i	numeric	11 unique values 0 missing
MATS5e	numeric	11 unique values 0 missing
ATS3m	numeric	11 unique values 0 missing
MAXDN	numeric	11 unique values 0 missing
ATS3p	numeric	10 unique values 0 missing
PW2	numeric	11 unique values 0 missing
ATS3v	numeric	11 unique values 0 missing
SM03_EA	numeric	7 unique values 0 missing
ATS4e	numeric	11 unique values 0 missing
SM03_EA.bo.	numeric	9 unique values 0 missing
ATS4i	numeric	11 unique values 0 missing
SM03_EA.ri.	numeric	11 unique values 0 missing
ATS4m	numeric	11 unique values 0 missing
SM04_EA.bo.	numeric	11 unique values 0 missing
ATS4p	numeric	11 unique values 0 missing
SM05_EA	numeric	7 unique values 0 missing
ATS4s	numeric	11 unique values 0 missing
SM05_EA.bo.	numeric	11 unique values 0 missing
ATS4v	numeric	11 unique values 0 missing
SM06_AEA.bo.	numeric	11 unique values 0 missing
ATS5e	numeric	11 unique values 0 missing
SM06_EA	numeric	11 unique values 0 missing
ATS5i	numeric	11 unique values 0 missing
SM06_EA.bo.	numeric	11 unique values 0 missing
ATS5m	numeric	11 unique values 0 missing
SM07_AEA.bo.	numeric	11 unique values 0 missing
ATS5p	numeric	11 unique values 0 missing
SM07_EA	numeric	11 unique values 0 missing
ATS5s	numeric	11 unique values 0 missing
SM07_EA.bo.	numeric	11 unique values 0 missing
ATS5v	numeric	11 unique values 0 missing
SM08_AEA.bo.	numeric	11 unique values 0 missing
ATS6e	numeric	11 unique values 0 missing
SM08_EA	numeric	11 unique values 0 missing
ATS6i	numeric	11 unique values 0 missing
SM08_EA.bo.	numeric	11 unique values 0 missing
ATS6m	numeric	11 unique values 0 missing
SM09_EA.bo.	numeric	11 unique values 0 missing
ATS6p	numeric	11 unique values 0 missing
SM10_EA.bo.	numeric	11 unique values 0 missing
ATS6s	numeric	11 unique values 0 missing
SM11_EA.bo.	numeric	11 unique values 0 missing
ATS6v	numeric	11 unique values 0 missing
SM12_EA.bo.	numeric	11 unique values 0 missing
ATS7e	numeric	11 unique values 0 missing
SM13_AEA.ri.	numeric	11 unique values 0 missing
ATS7i	numeric	10 unique values 0 missing
SM13_EA.bo.	numeric	11 unique values 0 missing
ATS7m	numeric	11 unique values 0 missing
SM14_EA.bo.	numeric	10 unique values 0 missing
ATS7p	numeric	11 unique values 0 missing
SM15_EA.bo.	numeric	10 unique values 0 missing
ATS7s	numeric	11 unique values 0 missing
SpMAD_AEA.bo.	numeric	11 unique values 0 missing
ATS7v	numeric	11 unique values 0 missing
SpMAD_AEA.ed.	numeric	11 unique values 0 missing
ATS8e	numeric	11 unique values 0 missing
SpMAD_AEA.ri.	numeric	11 unique values 0 missing
SpMAD_EA	numeric	10 unique values 0 missing
SpMAD_EA.ed.	numeric	11 unique values 0 missing
X1A	numeric	9 unique values 0 missing
X3A	numeric	9 unique values 0 missing
X4A	numeric	8 unique values 0 missing
X5A	numeric	9 unique values 0 missing
Eta_B_A	numeric	9 unique values 0 missing
GATS3v	numeric	11 unique values 0 missing
GATS7p	numeric	11 unique values 0 missing
JGI2	numeric	9 unique values 0 missing
MATS3v	numeric	11 unique values 0 missing
P_VSA_MR_2	numeric	7 unique values 0 missing
SM03_EA.ed.	numeric	10 unique values 0 missing
SM09_EA	numeric	11 unique values 0 missing
SM10_EA	numeric	11 unique values 0 missing
SM11_EA	numeric	11 unique values 0 missing
SM12_EA	numeric	11 unique values 0 missing
SM13_EA	numeric	11 unique values 0 missing
SM14_EA	numeric	11 unique values 0 missing
SM15_EA	numeric	11 unique values 0 missing
SPI	numeric	10 unique values 0 missing
SpMAD_AEA.dm.	numeric	11 unique values 0 missing
Eig14_EA.bo.	numeric	11 unique values 0 missing
GGI6	numeric	10 unique values 0 missing
JGI7	numeric	7 unique values 0 missing
JGT	numeric	11 unique values 0 missing
MATS2i	numeric	11 unique values 0 missing
MATS5m	numeric	11 unique values 0 missing
Mi	numeric	11 unique values 0 missing
SM05_EA.ed.	numeric	11 unique values 0 missing
SM07_EA.ed.	numeric	11 unique values 0 missing
SM09_EA.ed.	numeric	11 unique values 0 missing
SM10_EA.ed.	numeric	11 unique values 0 missing
SM11_EA.ed.	numeric	11 unique values 0 missing
ATS2s	numeric	11 unique values 0 missing
ATS3s	numeric	11 unique values 0 missing
ATSC3s	numeric	11 unique values 0 missing
ATSC4e	numeric	11 unique values 0 missing
ATSC4s	numeric	11 unique values 0 missing
ATSC5e	numeric	11 unique values 0 missing
ATSC5s	numeric	11 unique values 0 missing
ATSC6e	numeric	11 unique values 0 missing
D.Dtr09	numeric	9 unique values 0 missing
Eig01_AEA.bo.	numeric	10 unique values 0 missing
Eig01_EA.bo.	numeric	9 unique values 0 missing
Eig02_AEA.bo.	numeric	11 unique values 0 missing
Eig03_AEA.bo.	numeric	11 unique values 0 missing
Eig03_AEA.dm.	numeric	11 unique values 0 missing
Eig04_AEA.dm.	numeric	10 unique values 0 missing
Eig04_AEA.ed.	numeric	10 unique values 0 missing
Eig04_EA.ed.	numeric	10 unique values 0 missing
Eig05_AEA.dm.	numeric	11 unique values 0 missing
Eig05_EA.bo.	numeric	10 unique values 0 missing
Eig06_AEA.dm.	numeric	10 unique values 0 missing
Eig06_AEA.ed.	numeric	11 unique values 0 missing
Eig06_AEA.ri.	numeric	11 unique values 0 missing
Eig06_EA	numeric	11 unique values 0 missing
Eig06_EA.ed.	numeric	10 unique values 0 missing
Eig06_EA.ri.	numeric	11 unique values 0 missing
Eig07_AEA.ed.	numeric	11 unique values 0 missing
Eig12_AEA.ed.	numeric	10 unique values 0 missing
Eig12_EA.bo.	numeric	11 unique values 0 missing
Eig12_EA.ed.	numeric	11 unique values 0 missing
Eta_sh_y	numeric	11 unique values 0 missing
GATS2e	numeric	11 unique values 0 missing
GATS5s	numeric	11 unique values 0 missing
GATS6e	numeric	11 unique values 0 missing
GGI10	numeric	8 unique values 0 missing
GGI8	numeric	10 unique values 0 missing
GMTIV	numeric	11 unique values 0 missing
IC3	numeric	11 unique values 0 missing
JGI10	numeric	5 unique values 0 missing
MATS6e	numeric	11 unique values 0 missing
MATS6s	numeric	11 unique values 0 missing
MAXDP	numeric	11 unique values 0 missing
MPC05	numeric	9 unique values 0 missing
MPC06	numeric	11 unique values 0 missing
MPC07	numeric	10 unique values 0 missing
MPC08	numeric	10 unique values 0 missing
MPC09	numeric	11 unique values 0 missing
MPC10	numeric	11 unique values 0 missing
MWC05	numeric	11 unique values 0 missing
MWC06	numeric	11 unique values 0 missing
MWC07	numeric	11 unique values 0 missing
piID	numeric	11 unique values 0 missing
piPC02	numeric	10 unique values 0 missing
piPC03	numeric	11 unique values 0 missing
piPC04	numeric	11 unique values 0 missing
piPC05	numeric	11 unique values 0 missing
piPC06	numeric	11 unique values 0 missing
piPC07	numeric	11 unique values 0 missing
piPC08	numeric	11 unique values 0 missing
Psi_i_s	numeric	11 unique values 0 missing
P_VSA_m_3	numeric	6 unique values 0 missing
Qindex	numeric	8 unique values 0 missing
Ram	numeric	7 unique values 0 missing
SM02_AEA.ed.	numeric	10 unique values 0 missing
SM02_EA.bo.	numeric	10 unique values 0 missing
SM02_EA.ed.	numeric	11 unique values 0 missing
SM03_AEA.bo.	numeric	10 unique values 0 missing
SM03_AEA.ed.	numeric	10 unique values 0 missing
SM04_AEA.bo.	numeric	10 unique values 0 missing
SM04_AEA.ed.	numeric	11 unique values 0 missing
SM04_EA	numeric	10 unique values 0 missing
SM05_AEA.bo.	numeric	10 unique values 0 missing
SM05_AEA.ed.	numeric	11 unique values 0 missing
SM05_EA.ri.	numeric	11 unique values 0 missing
SM07_AEA.ri.	numeric	11 unique values 0 missing
SM11_AEA.ri.	numeric	9 unique values 0 missing
SM13_AEA.dm.	numeric	10 unique values 0 missing
SM14_AEA.bo.	numeric	11 unique values 0 missing
SM15_AEA.dm.	numeric	10 unique values 0 missing
SM15_AEA.ri.	numeric	10 unique values 0 missing
SpAD_EA.ed.	numeric	11 unique values 0 missing
SpDiam_AEA.bo.	numeric	11 unique values 0 missing
SpDiam_EA.bo.	numeric	9 unique values 0 missing
SpMax1_Bh.e.	numeric	10 unique values 0 missing
SpMax1_Bh.i.	numeric	11 unique values 0 missing
SpMax2_Bh.i.	numeric	9 unique values 0 missing
SpMax2_Bh.s.	numeric	11 unique values 0 missing
SpMax3_Bh.s.	numeric	11 unique values 0 missing
SpMax5_Bh.m.	numeric	9 unique values 0 missing
SpMax5_Bh.s.	numeric	10 unique values 0 missing
SpMax6_Bh.e.	numeric	10 unique values 0 missing
SpMax6_Bh.i.	numeric	11 unique values 0 missing
SpMax7_Bh.m.	numeric	10 unique values 0 missing
SpMax_AEA.bo.	numeric	10 unique values 0 missing
SpMax_EA.bo.	numeric	9 unique values 0 missing
SRW06	numeric	10 unique values 0 missing
SRW08	numeric	11 unique values 0 missing
TIE	numeric	11 unique values 0 missing
TPC	numeric	10 unique values 0 missing
Wap	numeric	11 unique values 0 missing
X2	numeric	11 unique values 0 missing
X5	numeric	11 unique values 0 missing
ZM1Kup	numeric	11 unique values 0 missing
ZM1MulPer	numeric	11 unique values 0 missing
ZM1Per	numeric	11 unique values 0 missing
ZM1V	numeric	11 unique values 0 missing
ZM2Kup	numeric	11 unique values 0 missing
ZM2MulPer	numeric	11 unique values 0 missing
ZM2Per	numeric	11 unique values 0 missing
ZM2V	numeric	11 unique values 0 missing
DELS	numeric	11 unique values 0 missing
Eig02_AEA.ed.	numeric	11 unique values 0 missing
Eig02_AEA.ri.	numeric	11 unique values 0 missing
Eig02_EA	numeric	11 unique values 0 missing
Eig02_EA.ed.	numeric	11 unique values 0 missing
Eig04_AEA.bo.	numeric	9 unique values 0 missing
Eig04_AEA.ri.	numeric	11 unique values 0 missing
Eig04_EA	numeric	10 unique values 0 missing
Eig04_EA.bo.	numeric	9 unique values 0 missing
Eig04_EA.ri.	numeric	11 unique values 0 missing
Eig05_AEA.bo.	numeric	11 unique values 0 missing
Eig05_AEA.ed.	numeric	11 unique values 0 missing
Eig05_AEA.ri.	numeric	11 unique values 0 missing
Eig05_EA	numeric	11 unique values 0 missing
Eig05_EA.ed.	numeric	11 unique values 0 missing
Eig05_EA.ri.	numeric	11 unique values 0 missing
GGI4	numeric	11 unique values 0 missing
GGI9	numeric	7 unique values 0 missing
JGI4	numeric	10 unique values 0 missing
JGI9	numeric	7 unique values 0 missing
MWC08	numeric	11 unique values 0 missing
MWC09	numeric	11 unique values 0 missing
MWC10	numeric	11 unique values 0 missing
Psi_e_A	numeric	11 unique values 0 missing
Psi_i_A	numeric	11 unique values 0 missing
P_VSA_LogP_4	numeric	6 unique values 0 missing
SM10_AEA.bo.	numeric	11 unique values 0 missing
SM11_AEA.dm.	numeric	11 unique values 0 missing
SM12_AEA.bo.	numeric	10 unique values 0 missing
SM13_AEA.bo.	numeric	11 unique values 0 missing
SM14_AEA.dm.	numeric	11 unique values 0 missing
SM14_AEA.ri.	numeric	9 unique values 0 missing
SpMax1_Bh.s.	numeric	10 unique values 0 missing
SpMax6_Bh.s.	numeric	11 unique values 0 missing
SRW10	numeric	11 unique values 0 missing
TWC	numeric	11 unique values 0 missing
Eig01_AEA.ed.	numeric	10 unique values 0 missing
Eig01_AEA.ri.	numeric	11 unique values 0 missing
Eig01_EA	numeric	11 unique values 0 missing
Eig01_EA.ed.	numeric	11 unique values 0 missing
SM04_EA.ed.	numeric	11 unique values 0 missing
SM06_EA.ed.	numeric	11 unique values 0 missing
SM07_AEA.ed.	numeric	10 unique values 0 missing
SM08_AEA.ed.	numeric	11 unique values 0 missing
SM08_EA.ed.	numeric	11 unique values 0 missing
SM09_AEA.bo.	numeric	11 unique values 0 missing
SM09_AEA.ed.	numeric	11 unique values 0 missing
SM10_AEA.dm.	numeric	11 unique values 0 missing
SM10_AEA.ed.	numeric	11 unique values 0 missing
SM11_AEA.ed.	numeric	11 unique values 0 missing
SM12_AEA.ed.	numeric	11 unique values 0 missing
SM12_EA.ed.	numeric	10 unique values 0 missing
SM13_AEA.ed.	numeric	11 unique values 0 missing
SM13_EA.ed.	numeric	11 unique values 0 missing
SM14_AEA.ed.	numeric	11 unique values 0 missing
SM14_EA.ed.	numeric	11 unique values 0 missing
SM15_AEA.ed.	numeric	11 unique values 0 missing
SM15_EA.ed.	numeric	11 unique values 0 missing
SpDiam_AEA.ri.	numeric	11 unique values 0 missing
SpDiam_EA	numeric	11 unique values 0 missing
SpMax_AEA.ed.	numeric	10 unique values 0 missing
SpMax_AEA.ri.	numeric	11 unique values 0 missing
SpMax_EA	numeric	11 unique values 0 missing
SpMax_EA.ed.	numeric	11 unique values 0 missing
AAC	numeric	11 unique values 0 missing
AECC	numeric	11 unique values 0 missing
ALOGP	numeric	11 unique values 0 missing
ALOGP2	numeric	11 unique values 0 missing
AMR	numeric	11 unique values 0 missing
AMW	numeric	11 unique values 0 missing
ARR	numeric	9 unique values 0 missing
ATS1e	numeric	11 unique values 0 missing
ATS1i	numeric	11 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

296

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

295

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

26.91

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

4.03

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

1.01

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.3

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

444.1

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

1.17

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.04

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.68

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

MaxKurtosisOfNumericAtts

10.95

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.1

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

38362.36

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

5.64

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

99.66

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.69

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.74

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.34

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.31

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

1.85

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

109416.09

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.54

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.26

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

2.66

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

4.09

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

195.01

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.35

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.5

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.4

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

Show all 62 properties