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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3619

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: CHEMBL3619 (TID: 12866), and it has 40 rows and 125 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.

127 features

pXC50 (target)	numeric	39 unique values 0 missing
molecule_id (row identifier)	nominal	40 unique values 0 missing
CATS2D_05_LL	numeric	23 unique values 0 missing
P_VSA_e_2	numeric	37 unique values 0 missing
P_VSA_s_4	numeric	33 unique values 0 missing
ATS3i	numeric	37 unique values 0 missing
ATS3p	numeric	39 unique values 0 missing
ATS4e	numeric	40 unique values 0 missing
ATS4i	numeric	39 unique values 0 missing
ATS4p	numeric	40 unique values 0 missing
ATS5e	numeric	40 unique values 0 missing
ATS5i	numeric	38 unique values 0 missing
ATS5p	numeric	40 unique values 0 missing
ATS6e	numeric	40 unique values 0 missing
ATS6i	numeric	40 unique values 0 missing
ATSC1m	numeric	39 unique values 0 missing
ATSC1p	numeric	39 unique values 0 missing
ATSC1v	numeric	39 unique values 0 missing
ATSC2m	numeric	39 unique values 0 missing
ATSC2p	numeric	39 unique values 0 missing
ATSC2v	numeric	39 unique values 0 missing
ATSC3i	numeric	39 unique values 0 missing
ATSC3m	numeric	40 unique values 0 missing
ATSC3p	numeric	40 unique values 0 missing
ATSC3v	numeric	40 unique values 0 missing
ATSC4i	numeric	40 unique values 0 missing
ATSC4m	numeric	40 unique values 0 missing
ATSC4p	numeric	40 unique values 0 missing
ATSC4v	numeric	40 unique values 0 missing
ATSC5i	numeric	40 unique values 0 missing
ATSC5p	numeric	40 unique values 0 missing
ATSC5v	numeric	40 unique values 0 missing
CIC0	numeric	37 unique values 0 missing
Eta_L	numeric	40 unique values 0 missing
H.052	numeric	9 unique values 0 missing
ICR	numeric	34 unique values 0 missing
nCsp3	numeric	18 unique values 0 missing
nH	numeric	21 unique values 0 missing
NssCH2	numeric	10 unique values 0 missing
ON1V	numeric	39 unique values 0 missing
P_VSA_e_1	numeric	23 unique values 0 missing
P_VSA_LogP_7	numeric	28 unique values 0 missing
P_VSA_m_1	numeric	23 unique values 0 missing
P_VSA_p_1	numeric	25 unique values 0 missing
P_VSA_s_2	numeric	23 unique values 0 missing
P_VSA_v_1	numeric	23 unique values 0 missing
SpMax2_Bh.p.	numeric	35 unique values 0 missing
SpMax8_Bh.p.	numeric	34 unique values 0 missing
SpMin3_Bh.s.	numeric	40 unique values 0 missing
SpMin4_Bh.s.	numeric	29 unique values 0 missing
SpMin6_Bh.m.	numeric	38 unique values 0 missing
SpMin6_Bh.s.	numeric	30 unique values 0 missing
SpMin7_Bh.m.	numeric	36 unique values 0 missing
SpMin7_Bh.s.	numeric	28 unique values 0 missing
SpMin7_Bh.v.	numeric	37 unique values 0 missing
SpMin8_Bh.e.	numeric	32 unique values 0 missing
SpMin8_Bh.m.	numeric	36 unique values 0 missing
SpMin8_Bh.s.	numeric	24 unique values 0 missing
SpMin8_Bh.v.	numeric	35 unique values 0 missing
X2v	numeric	40 unique values 0 missing
X3v	numeric	40 unique values 0 missing
X4v	numeric	40 unique values 0 missing
P_VSA_i_2	numeric	37 unique values 0 missing
ATS2e	numeric	39 unique values 0 missing
ATS2i	numeric	39 unique values 0 missing
ATS2p	numeric	39 unique values 0 missing
ATS2v	numeric	38 unique values 0 missing
ATS3e	numeric	39 unique values 0 missing
ATS3v	numeric	40 unique values 0 missing
ATS4v	numeric	39 unique values 0 missing
ATSC2i	numeric	39 unique values 0 missing
ATSC5m	numeric	40 unique values 0 missing
C.025	numeric	5 unique values 0 missing
CATS2D_06_LL	numeric	20 unique values 0 missing
Eig02_AEA.ed.	numeric	34 unique values 0 missing
Eig02_AEA.ri.	numeric	36 unique values 0 missing
Eig02_EA	numeric	36 unique values 0 missing
Eig02_EA.ed.	numeric	35 unique values 0 missing
Eta_C	numeric	40 unique values 0 missing
nCrt	numeric	7 unique values 0 missing
P_VSA_i_3	numeric	39 unique values 0 missing
P_VSA_MR_3	numeric	7 unique values 0 missing
SM03_EA.ed.	numeric	33 unique values 0 missing
SM05_EA	numeric	28 unique values 0 missing
SM05_EA.ri.	numeric	37 unique values 0 missing
SM06_AEA.ed.	numeric	33 unique values 0 missing
SM06_EA	numeric	34 unique values 0 missing
SM06_EA.ri.	numeric	39 unique values 0 missing
SM07_EA	numeric	35 unique values 0 missing
SM10_AEA.bo.	numeric	36 unique values 0 missing
SM11_AEA.dm.	numeric	35 unique values 0 missing
SpMax7_Bh.i.	numeric	35 unique values 0 missing
SpMax8_Bh.e.	numeric	35 unique values 0 missing
SpMax8_Bh.i.	numeric	33 unique values 0 missing
SpMin2_Bh.s.	numeric	39 unique values 0 missing
SpMin7_Bh.e.	numeric	34 unique values 0 missing
SpMin7_Bh.p.	numeric	38 unique values 0 missing
SpMin8_Bh.i.	numeric	29 unique values 0 missing
SpMin8_Bh.p.	numeric	36 unique values 0 missing
SssCH2	numeric	31 unique values 0 missing
TIC4	numeric	39 unique values 0 missing
TIC5	numeric	39 unique values 0 missing
X5v	numeric	38 unique values 0 missing
SpMax6_Bh.p.	numeric	35 unique values 0 missing
ATSC6m	numeric	40 unique values 0 missing
C.002	numeric	8 unique values 0 missing
Eig02_EA.ri.	numeric	38 unique values 0 missing
HVcpx	numeric	37 unique values 0 missing
P_VSA_LogP_2	numeric	22 unique values 0 missing
SM07_EA.ri.	numeric	39 unique values 0 missing
SM08_EA.ri.	numeric	39 unique values 0 missing
SM09_EA.ri.	numeric	39 unique values 0 missing
SpMax2_Bh.e.	numeric	37 unique values 0 missing
SpMax2_Bh.i.	numeric	33 unique values 0 missing
SpMax2_Bh.m.	numeric	36 unique values 0 missing
SpMaxA_EA.ed.	numeric	34 unique values 0 missing
SpMin1_Bh.e.	numeric	32 unique values 0 missing
SpMin1_Bh.m.	numeric	33 unique values 0 missing
SpMin1_Bh.p.	numeric	35 unique values 0 missing
SpMin1_Bh.s.	numeric	37 unique values 0 missing
SpMin1_Bh.v.	numeric	34 unique values 0 missing
SpMin5_Bh.s.	numeric	35 unique values 0 missing
SpMin6_Bh.e.	numeric	36 unique values 0 missing
SpMin6_Bh.v.	numeric	32 unique values 0 missing
SsCH3	numeric	32 unique values 0 missing
P_VSA_m_2	numeric	37 unique values 0 missing
CATS2D_07_LL	numeric	15 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

127

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

126

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

2.57

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.06

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.97

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

143.23

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.48

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

6.17

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

0.39

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

25.68

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.23

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.42

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

AutoCorrelation

0.12

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

-0.09

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

Dimensionality

3.18

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.33

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.16

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

13.01

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

0.66

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.4

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.87

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

MaxKurtosisOfNumericAtts

9.86

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.26

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

302.9

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

0.53

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

99.21

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.28

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.32

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.79

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties