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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3111

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL3111 (TID: 17145), and it has 15 rows and 162 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.

164 features

pXC50 (target)	numeric	15 unique values 0 missing
molecule_id (row identifier)	nominal	15 unique values 0 missing
Eta_F_A	numeric	15 unique values 0 missing
GATS8i	numeric	14 unique values 0 missing
GATS8p	numeric	14 unique values 0 missing
MATS2s	numeric	14 unique values 0 missing
MATS8i	numeric	14 unique values 0 missing
MATS8p	numeric	14 unique values 0 missing
Eta_betaS_A	numeric	11 unique values 0 missing
CATS2D_04_AA	numeric	3 unique values 0 missing
CATS2D_05_AA	numeric	2 unique values 0 missing
DLS_cons	numeric	8 unique values 0 missing
GATS2e	numeric	15 unique values 0 missing
GATS6e	numeric	15 unique values 0 missing
GATS6s	numeric	15 unique values 0 missing
MATS5e	numeric	15 unique values 0 missing
MATS6s	numeric	15 unique values 0 missing
nArOR	numeric	2 unique values 0 missing
SssO	numeric	8 unique values 0 missing
SpMin2_Bh.e.	numeric	10 unique values 0 missing
SpMin2_Bh.v.	numeric	12 unique values 0 missing
ATS3s	numeric	15 unique values 0 missing
ATSC1s	numeric	15 unique values 0 missing
CATS2D_05_AL	numeric	7 unique values 0 missing
CATS2D_06_AL	numeric	8 unique values 0 missing
Eig03_EA.ri.	numeric	13 unique values 0 missing
Eig10_AEA.bo.	numeric	12 unique values 0 missing
Eig10_EA.bo.	numeric	13 unique values 0 missing
Eig11_AEA.ri.	numeric	13 unique values 0 missing
Eta_B	numeric	7 unique values 0 missing
Eta_B_A	numeric	8 unique values 0 missing
Eta_betaP	numeric	6 unique values 0 missing
Eta_F	numeric	15 unique values 0 missing
GATS2s	numeric	15 unique values 0 missing
IC3	numeric	14 unique values 0 missing
IC4	numeric	14 unique values 0 missing
IC5	numeric	14 unique values 0 missing
JGI1	numeric	10 unique values 0 missing
JGT	numeric	12 unique values 0 missing
MATS8m	numeric	14 unique values 0 missing
nBM	numeric	5 unique values 0 missing
nCsp2	numeric	6 unique values 0 missing
P_VSA_LogP_4	numeric	6 unique values 0 missing
SM03_EA.bo.	numeric	6 unique values 0 missing
SM03_EA.ri.	numeric	7 unique values 0 missing
SpMax3_Bh.s.	numeric	8 unique values 0 missing
SpMax6_Bh.s.	numeric	14 unique values 0 missing
SpMin1_Bh.e.	numeric	8 unique values 0 missing
SpMin1_Bh.i.	numeric	8 unique values 0 missing
SpMin1_Bh.p.	numeric	9 unique values 0 missing
SpMin1_Bh.v.	numeric	7 unique values 0 missing
SpMin2_Bh.i.	numeric	11 unique values 0 missing
SpMin2_Bh.p.	numeric	13 unique values 0 missing
SpMin4_Bh.e.	numeric	14 unique values 0 missing
SpMin4_Bh.i.	numeric	14 unique values 0 missing
TIE	numeric	15 unique values 0 missing
Uc	numeric	5 unique values 0 missing
Ui	numeric	5 unique values 0 missing
Eig04_AEA.bo.	numeric	12 unique values 0 missing
Eig04_AEA.ri.	numeric	13 unique values 0 missing
Eig04_EA.bo.	numeric	10 unique values 0 missing
Eig05_AEA.ri.	numeric	15 unique values 0 missing
Eig05_EA.ri.	numeric	14 unique values 0 missing
Eig06_EA.bo.	numeric	13 unique values 0 missing
piPC05	numeric	13 unique values 0 missing
SM06_EA.bo.	numeric	13 unique values 0 missing
SM07_EA.bo.	numeric	13 unique values 0 missing
SM08_EA.bo.	numeric	13 unique values 0 missing
SM14_AEA.ri.	numeric	10 unique values 0 missing
SM08_EA.ri.	numeric	14 unique values 0 missing
AMR	numeric	15 unique values 0 missing
ATS1p	numeric	14 unique values 0 missing
ATS1v	numeric	14 unique values 0 missing
ATS2p	numeric	15 unique values 0 missing
ATS2v	numeric	15 unique values 0 missing
ATS3p	numeric	15 unique values 0 missing
ATS3v	numeric	15 unique values 0 missing
ATS4p	numeric	15 unique values 0 missing
ATS7p	numeric	15 unique values 0 missing
ATS7v	numeric	15 unique values 0 missing
ATS8p	numeric	14 unique values 0 missing
ATS8s	numeric	14 unique values 0 missing
ATS8v	numeric	14 unique values 0 missing
ATSC4s	numeric	15 unique values 0 missing
ATSC5s	numeric	15 unique values 0 missing
ATSC8s	numeric	14 unique values 0 missing
DELS	numeric	15 unique values 0 missing
Eig01_AEA.bo.	numeric	10 unique values 0 missing
Eig02_AEA.bo.	numeric	12 unique values 0 missing
Eig02_AEA.ri.	numeric	12 unique values 0 missing
Eig02_EA.ri.	numeric	13 unique values 0 missing
Eig05_AEA.bo.	numeric	13 unique values 0 missing
Eig05_EA.bo.	numeric	14 unique values 0 missing
Eig06_AEA.bo.	numeric	13 unique values 0 missing
Eig06_AEA.ri.	numeric	14 unique values 0 missing
Eig06_EA.ri.	numeric	15 unique values 0 missing
Eig07_AEA.bo.	numeric	13 unique values 0 missing
Eig07_AEA.ri.	numeric	15 unique values 0 missing
Eig07_EA.bo.	numeric	13 unique values 0 missing
Eig07_EA.ri.	numeric	15 unique values 0 missing
Eig08_AEA.bo.	numeric	14 unique values 0 missing
Eig08_EA.bo.	numeric	14 unique values 0 missing
Eig09_AEA.bo.	numeric	14 unique values 0 missing
Eig09_AEA.ri.	numeric	15 unique values 0 missing
Eig09_EA.bo.	numeric	14 unique values 0 missing
Eig09_EA.ri.	numeric	15 unique values 0 missing
Eig13_AEA.bo.	numeric	12 unique values 0 missing
Eig13_AEA.ri.	numeric	13 unique values 0 missing
Eig13_EA.bo.	numeric	12 unique values 0 missing
Eig13_EA.ri.	numeric	13 unique values 0 missing
Eig14_AEA.bo.	numeric	13 unique values 0 missing
Eig14_AEA.ri.	numeric	14 unique values 0 missing
Eig15_AEA.bo.	numeric	13 unique values 0 missing
Eig15_AEA.ri.	numeric	13 unique values 0 missing
Eta_alpha	numeric	11 unique values 0 missing
Eta_beta	numeric	13 unique values 0 missing
Eta_FL	numeric	13 unique values 0 missing
GATS5i	numeric	15 unique values 0 missing
GATS8e	numeric	14 unique values 0 missing
GATS8m	numeric	14 unique values 0 missing
MATS1i	numeric	13 unique values 0 missing
MATS1p	numeric	14 unique values 0 missing
nC	numeric	10 unique values 0 missing
PCD	numeric	12 unique values 0 missing
PCR	numeric	12 unique values 0 missing
piID	numeric	12 unique values 0 missing
piPC01	numeric	10 unique values 0 missing
piPC02	numeric	11 unique values 0 missing
piPC03	numeric	13 unique values 0 missing
piPC04	numeric	12 unique values 0 missing
piPC06	numeric	13 unique values 0 missing
piPC07	numeric	13 unique values 0 missing
piPC08	numeric	13 unique values 0 missing
piPC09	numeric	14 unique values 0 missing
piPC10	numeric	14 unique values 0 missing
Psi_e_A	numeric	13 unique values 0 missing
Psi_i_0	numeric	14 unique values 0 missing
Psi_i_1	numeric	15 unique values 0 missing
Psi_i_A	numeric	13 unique values 0 missing
Psi_i_s	numeric	14 unique values 0 missing
P_VSA_p_2	numeric	8 unique values 0 missing
P_VSA_s_6	numeric	8 unique values 0 missing
P_VSA_v_2	numeric	8 unique values 0 missing
SAacc	numeric	8 unique values 0 missing
SaaS	numeric	15 unique values 0 missing
SCBO	numeric	10 unique values 0 missing
SM02_AEA.bo.	numeric	11 unique values 0 missing
SM02_EA.bo.	numeric	11 unique values 0 missing
SM02_EA.ri.	numeric	15 unique values 0 missing
SM03_AEA.bo.	numeric	12 unique values 0 missing
SM04_AEA.bo.	numeric	14 unique values 0 missing
SM04_EA.bo.	numeric	14 unique values 0 missing
SM04_EA.ri.	numeric	15 unique values 0 missing
SM05_AEA.bo.	numeric	13 unique values 0 missing
SM05_EA.bo.	numeric	10 unique values 0 missing
SM05_EA.ri.	numeric	12 unique values 0 missing
SM06_AEA.bo.	numeric	14 unique values 0 missing
SM06_EA.ri.	numeric	15 unique values 0 missing
SM07_AEA.bo.	numeric	13 unique values 0 missing
SM07_EA.ri.	numeric	14 unique values 0 missing
SM08_AEA.bo.	numeric	14 unique values 0 missing
SM09_EA.bo.	numeric	13 unique values 0 missing
SM09_EA.ri.	numeric	15 unique values 0 missing
SM10_EA.bo.	numeric	14 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

164

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

163

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

-1.45

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

Dimensionality

10.93

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.87

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

-0.29

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

2.76

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.29

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

0.21

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.26

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.15

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

4.7

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

-1.21

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

113.29

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.39

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.8

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.02

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.61

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

0.01

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

1.64

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.62

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.49

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

MaxStdDevOfNumericAtts

56.03

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.72

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

-1.15

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.6

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

10.6

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.15

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

AutoCorrelation

0.08

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