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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293289

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: CHEMBL1293289 (TID: 103722), and it has 74 rows and 121 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.

123 features

pXC50 (target)	numeric	56 unique values 0 missing
molecule_id (row identifier)	nominal	74 unique values 0 missing
ATS8e	numeric	71 unique values 0 missing
Eta_C	numeric	71 unique values 0 missing
ATSC8p	numeric	71 unique values 0 missing
ATS6e	numeric	65 unique values 0 missing
ATS6i	numeric	66 unique values 0 missing
ATS8p	numeric	66 unique values 0 missing
ATSC8v	numeric	71 unique values 0 missing
ATS8i	numeric	69 unique values 0 missing
ATS5i	numeric	67 unique values 0 missing
ATS4p	numeric	65 unique values 0 missing
ATS5e	numeric	67 unique values 0 missing
ATSC2i	numeric	58 unique values 0 missing
ATSC3i	numeric	60 unique values 0 missing
ATSC8i	numeric	69 unique values 0 missing
CIC0	numeric	57 unique values 0 missing
ATS4v	numeric	69 unique values 0 missing
ATS5p	numeric	69 unique values 0 missing
ATS5v	numeric	68 unique values 0 missing
ATS6p	numeric	65 unique values 0 missing
ATS7e	numeric	69 unique values 0 missing
ATSC5i	numeric	69 unique values 0 missing
ATS7p	numeric	68 unique values 0 missing
ATS4e	numeric	65 unique values 0 missing
ATS7i	numeric	69 unique values 0 missing
ATS3p	numeric	60 unique values 0 missing
ATS8v	numeric	68 unique values 0 missing
ON0V	numeric	60 unique values 0 missing
ATS1p	numeric	59 unique values 0 missing
ATS2p	numeric	60 unique values 0 missing
ATSC4i	numeric	69 unique values 0 missing
SpMin5_Bh.i.	numeric	34 unique values 0 missing
ATS7v	numeric	70 unique values 0 missing
SpMin6_Bh.i.	numeric	31 unique values 0 missing
ATSC6v	numeric	70 unique values 0 missing
ATS3v	numeric	65 unique values 0 missing
Eig05_EA.bo.	numeric	44 unique values 0 missing
Eig08_EA.bo.	numeric	46 unique values 0 missing
Eig09_EA.ed.	numeric	49 unique values 0 missing
Eig11_AEA.ed.	numeric	46 unique values 0 missing
piPC01	numeric	34 unique values 0 missing
SCBO	numeric	34 unique values 0 missing
SM02_AEA.bo.	numeric	45 unique values 0 missing
SM04_AEA.ri.	numeric	49 unique values 0 missing
SM15_AEA.ri.	numeric	44 unique values 0 missing
Wap	numeric	49 unique values 0 missing
ATS6s	numeric	70 unique values 0 missing
ATSC6i	numeric	67 unique values 0 missing
X3sol	numeric	54 unique values 0 missing
nBT	numeric	31 unique values 0 missing
SM04_AEA.ed.	numeric	50 unique values 0 missing
ATSC7p	numeric	71 unique values 0 missing
CATS2D_08_AL	numeric	12 unique values 0 missing
Eig05_AEA.bo.	numeric	41 unique values 0 missing
Eig07_AEA.ri.	numeric	56 unique values 0 missing
Eig07_EA.ri.	numeric	59 unique values 0 missing
GGI4	numeric	53 unique values 0 missing
MPC03	numeric	33 unique values 0 missing
MPC04	numeric	36 unique values 0 missing
MPC05	numeric	35 unique values 0 missing
MPC06	numeric	40 unique values 0 missing
MPC07	numeric	41 unique values 0 missing
MPC08	numeric	45 unique values 0 missing
MPC09	numeric	48 unique values 0 missing
MPC10	numeric	47 unique values 0 missing
MWC05	numeric	53 unique values 0 missing
MWC06	numeric	53 unique values 0 missing
MWC07	numeric	52 unique values 0 missing
Pol	numeric	31 unique values 0 missing
SpMaxA_AEA.dm.	numeric	39 unique values 0 missing
SRW08	numeric	53 unique values 0 missing
TPC	numeric	47 unique values 0 missing
X5	numeric	55 unique values 0 missing
ZM2Per	numeric	71 unique values 0 missing
ZM2V	numeric	53 unique values 0 missing
ATS6v	numeric	68 unique values 0 missing
ATSC1i	numeric	57 unique values 0 missing
Chi1_EA.bo.	numeric	58 unique values 0 missing
Eta_epsi	numeric	58 unique values 0 missing
GGI7	numeric	46 unique values 0 missing
SM02_EA.ed.	numeric	49 unique values 0 missing
X1MulPer	numeric	70 unique values 0 missing
X1Per	numeric	70 unique values 0 missing
ATSC8m	numeric	71 unique values 0 missing
SpMin5_Bh.m.	numeric	36 unique values 0 missing
X1Kup	numeric	65 unique values 0 missing
SpMin6_Bh.e.	numeric	39 unique values 0 missing
SpMin3_Bh.m.	numeric	40 unique values 0 missing
SpMin3_Bh.s.	numeric	50 unique values 0 missing
SpMin8_Bh.p.	numeric	41 unique values 0 missing
MWC08	numeric	53 unique values 0 missing
MWC09	numeric	53 unique values 0 missing
MWC10	numeric	54 unique values 0 missing
TWC	numeric	51 unique values 0 missing
Eig06_EA.bo.	numeric	41 unique values 0 missing
Psi_e_0	numeric	70 unique values 0 missing
SpMax1_Bh.i.	numeric	42 unique values 0 missing
Eig11_AEA.dm.	numeric	56 unique values 0 missing
MWC04	numeric	51 unique values 0 missing
RDSQ	numeric	55 unique values 0 missing
SpAD_AEA.ed.	numeric	55 unique values 0 missing
SpMaxA_AEA.bo.	numeric	34 unique values 0 missing
SpMaxA_EA	numeric	35 unique values 0 missing
SpMax8_Bh.v.	numeric	45 unique values 0 missing
X0v	numeric	63 unique values 0 missing
Sp	numeric	58 unique values 0 missing
SpMin4_Bh.p.	numeric	30 unique values 0 missing
ATS2m	numeric	59 unique values 0 missing
Eig06_AEA.dm.	numeric	32 unique values 0 missing
SpMax4_Bh.i.	numeric	59 unique values 0 missing
AMR	numeric	65 unique values 0 missing
ATS8m	numeric	70 unique values 0 missing
Eig08_EA.ri.	numeric	55 unique values 0 missing
SpMaxA_AEA.ed.	numeric	40 unique values 0 missing
Sv	numeric	58 unique values 0 missing
X0sol	numeric	40 unique values 0 missing
ATS2v	numeric	61 unique values 0 missing
ATS1s	numeric	60 unique values 0 missing
ATSC7i	numeric	69 unique values 0 missing
Eig05_AEA.dm.	numeric	46 unique values 0 missing
Eig07_AEA.bo.	numeric	44 unique values 0 missing
Eig07_EA	numeric	41 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

123

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

122

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

-0.05

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

16677.03

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.1

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

2.25

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

1.75

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

146.71

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.05

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

AutoCorrelation

0.46

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.79

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

Dimensionality

1.66

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.6

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.06

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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

140.04

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

-0.5

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.72

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.35

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

MaxKurtosisOfNumericAtts

28.74

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.13

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

15761.55

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

1.82

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

99.19

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.46

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-4.41

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.81

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties