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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4677

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL4677 (TID: 100476), and it has 46 rows and 185 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.

187 features

pXC50 (target)	numeric	41 unique values 0 missing
molecule_id (row identifier)	nominal	46 unique values 0 missing
ATS4e	numeric	43 unique values 0 missing
ATS4i	numeric	44 unique values 0 missing
ATSC1i	numeric	42 unique values 0 missing
ATSC1v	numeric	43 unique values 0 missing
ATSC2v	numeric	44 unique values 0 missing
ATSC3v	numeric	44 unique values 0 missing
ATSC4m	numeric	44 unique values 0 missing
ATSC4v	numeric	44 unique values 0 missing
CATS2D_02_DA	numeric	4 unique values 0 missing
CATS2D_06_DA	numeric	4 unique values 0 missing
CATS2D_08_AA	numeric	5 unique values 0 missing
Chi1_EA.dm.	numeric	40 unique values 0 missing
Eig01_AEA.ed.	numeric	21 unique values 0 missing
Eig04_AEA.bo.	numeric	35 unique values 0 missing
Eig04_AEA.ri.	numeric	38 unique values 0 missing
Eig04_EA	numeric	39 unique values 0 missing
GATS4e	numeric	42 unique values 0 missing
GGI1	numeric	17 unique values 0 missing
GGI2	numeric	16 unique values 0 missing
GGI8	numeric	43 unique values 0 missing
GGI9	numeric	39 unique values 0 missing
IC2	numeric	43 unique values 0 missing
IC3	numeric	43 unique values 0 missing
IC4	numeric	44 unique values 0 missing
MATS1m	numeric	32 unique values 0 missing
N.068	numeric	3 unique values 0 missing
NddssS	numeric	3 unique values 0 missing
nH	numeric	25 unique values 0 missing
nN	numeric	9 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
nSO2N	numeric	2 unique values 0 missing
P_VSA_e_1	numeric	21 unique values 0 missing
P_VSA_m_1	numeric	21 unique values 0 missing
P_VSA_MR_7	numeric	14 unique values 0 missing
P_VSA_p_1	numeric	26 unique values 0 missing
P_VSA_s_1	numeric	3 unique values 0 missing
P_VSA_s_2	numeric	28 unique values 0 missing
P_VSA_v_1	numeric	21 unique values 0 missing
S.110	numeric	3 unique values 0 missing
SM12_AEA.bo.	numeric	39 unique values 0 missing
SpDiam_AEA.bo.	numeric	26 unique values 0 missing
SpDiam_AEA.ed.	numeric	24 unique values 0 missing
SpMax5_Bh.e.	numeric	38 unique values 0 missing
SpMax5_Bh.i.	numeric	39 unique values 0 missing
SpMax_AEA.ed.	numeric	21 unique values 0 missing
SpMin5_Bh.e.	numeric	37 unique values 0 missing
SpMin5_Bh.i.	numeric	38 unique values 0 missing
SpMin5_Bh.m.	numeric	35 unique values 0 missing
SpMin5_Bh.s.	numeric	38 unique values 0 missing
SpMin5_Bh.v.	numeric	37 unique values 0 missing
Eig03_EA.bo.	numeric	31 unique values 0 missing
SM07_EA.bo.	numeric	37 unique values 0 missing
SM08_EA.bo.	numeric	42 unique values 0 missing
SM09_EA.bo.	numeric	38 unique values 0 missing
SM13_AEA.ri.	numeric	31 unique values 0 missing
SM13_EA.bo.	numeric	36 unique values 0 missing
SM14_EA.bo.	numeric	35 unique values 0 missing
SM15_EA.bo.	numeric	35 unique values 0 missing
SpMax1_Bh.p.	numeric	35 unique values 0 missing
ATS2i	numeric	42 unique values 0 missing
ATS3i	numeric	44 unique values 0 missing
ATS5e	numeric	42 unique values 0 missing
ATS5i	numeric	44 unique values 0 missing
ATS6e	numeric	44 unique values 0 missing
ATS6i	numeric	43 unique values 0 missing
ATS6s	numeric	43 unique values 0 missing
ATS7e	numeric	43 unique values 0 missing
ATS7i	numeric	44 unique values 0 missing
ATS8i	numeric	44 unique values 0 missing
ATSC2i	numeric	42 unique values 0 missing
ATSC2m	numeric	44 unique values 0 missing
ATSC3i	numeric	42 unique values 0 missing
ATSC4i	numeric	44 unique values 0 missing
ATSC5i	numeric	44 unique values 0 missing
ATSC5v	numeric	44 unique values 0 missing
ATSC6i	numeric	44 unique values 0 missing
ATSC6m	numeric	44 unique values 0 missing
ATSC7i	numeric	44 unique values 0 missing
ATSC7v	numeric	44 unique values 0 missing
ATSC8i	numeric	44 unique values 0 missing
CATS2D_09_DA	numeric	2 unique values 0 missing
Chi0_EA.dm.	numeric	41 unique values 0 missing
Eig04_EA.ri.	numeric	35 unique values 0 missing
Eig05_AEA.ri.	numeric	40 unique values 0 missing
Eig05_EA	numeric	38 unique values 0 missing
Eig07_AEA.ri.	numeric	40 unique values 0 missing
Eig07_EA	numeric	41 unique values 0 missing
Eig11_AEA.ri.	numeric	36 unique values 0 missing
Eig11_EA.ri.	numeric	36 unique values 0 missing
GATS4s	numeric	44 unique values 0 missing
GGI10	numeric	39 unique values 0 missing
GGI7	numeric	41 unique values 0 missing
H.047	numeric	24 unique values 0 missing
IDDE	numeric	41 unique values 0 missing
NsssN	numeric	4 unique values 0 missing
P_VSA_MR_1	numeric	25 unique values 0 missing
SM04_EA	numeric	40 unique values 0 missing
SM13_AEA.bo.	numeric	38 unique values 0 missing
SM15_AEA.bo.	numeric	41 unique values 0 missing
SpMax5_Bh.m.	numeric	35 unique values 0 missing
SpMin6_Bh.m.	numeric	34 unique values 0 missing
TIC2	numeric	44 unique values 0 missing
SpMin6_Bh.p.	numeric	37 unique values 0 missing
ATSC2s	numeric	44 unique values 0 missing
N.	numeric	33 unique values 0 missing
C.005	numeric	3 unique values 0 missing
Eta_sh_x	numeric	17 unique values 0 missing
H.053	numeric	2 unique values 0 missing
ATSC4e	numeric	40 unique values 0 missing
ATSC1e	numeric	39 unique values 0 missing
ATSC6s	numeric	44 unique values 0 missing
ATSC6v	numeric	44 unique values 0 missing
C.026	numeric	6 unique values 0 missing
CATS2D_04_DA	numeric	5 unique values 0 missing
Eig01_AEA.bo.	numeric	24 unique values 0 missing
Eig01_EA.bo.	numeric	26 unique values 0 missing
Eig03_AEA.ed.	numeric	32 unique values 0 missing
Eig03_EA.ed.	numeric	32 unique values 0 missing
Eig04_AEA.ed.	numeric	30 unique values 0 missing
Eig04_EA.ed.	numeric	33 unique values 0 missing
Eig05_AEA.ed.	numeric	32 unique values 0 missing
Eig05_EA.ed.	numeric	36 unique values 0 missing
Eta_B	numeric	33 unique values 0 missing
N.070	numeric	3 unique values 0 missing
nArNHR	numeric	2 unique values 0 missing
NssNH	numeric	3 unique values 0 missing
piPC06	numeric	40 unique values 0 missing
SM03_EA	numeric	17 unique values 0 missing
SM03_EA.bo.	numeric	25 unique values 0 missing
SM03_EA.ed.	numeric	36 unique values 0 missing
SM03_EA.ri.	numeric	28 unique values 0 missing
SM05_EA	numeric	32 unique values 0 missing
SM05_EA.bo.	numeric	37 unique values 0 missing
SM07_AEA.ed.	numeric	40 unique values 0 missing
SM07_EA	numeric	38 unique values 0 missing
SM08_AEA.bo.	numeric	43 unique values 0 missing
SM08_AEA.ed.	numeric	40 unique values 0 missing
SM08_EA	numeric	40 unique values 0 missing
SM09_AEA.ed.	numeric	42 unique values 0 missing
SM09_EA	numeric	37 unique values 0 missing
SM10_AEA.ed.	numeric	39 unique values 0 missing
SM10_EA	numeric	43 unique values 0 missing
SM11_AEA.ed.	numeric	41 unique values 0 missing
SM11_AEA.ri.	numeric	26 unique values 0 missing
SM12_AEA.dm.	numeric	32 unique values 0 missing
SM13_AEA.dm.	numeric	33 unique values 0 missing
SM14_AEA.dm.	numeric	36 unique values 0 missing
SpDiam_EA.bo.	numeric	26 unique values 0 missing
SpMax_AEA.bo.	numeric	24 unique values 0 missing
SpMax_EA.bo.	numeric	26 unique values 0 missing
SpMin2_Bh.v.	numeric	32 unique values 0 missing
MATS2s	numeric	40 unique values 0 missing
SpMin5_Bh.p.	numeric	41 unique values 0 missing
SsssN	numeric	34 unique values 0 missing
ATS4s	numeric	42 unique values 0 missing
SpMax1_Bh.e.	numeric	40 unique values 0 missing
PCD	numeric	42 unique values 0 missing
MATS2e	numeric	40 unique values 0 missing
BAC	numeric	28 unique values 0 missing
GATS2i	numeric	41 unique values 0 missing
MATS5m	numeric	41 unique values 0 missing
ATS8e	numeric	44 unique values 0 missing
IAC	numeric	43 unique values 0 missing
TIC0	numeric	43 unique values 0 missing
ATS2s	numeric	44 unique values 0 missing
ATS3e	numeric	44 unique values 0 missing
ATSC1p	numeric	43 unique values 0 missing
ATSC5m	numeric	44 unique values 0 missing
Eig05_EA.ri.	numeric	38 unique values 0 missing
Eig07_AEA.ed.	numeric	39 unique values 0 missing
Eig07_EA.ed.	numeric	36 unique values 0 missing
Eta_sh_p	numeric	39 unique values 0 missing
nCb.	numeric	11 unique values 0 missing
SM02_AEA.ri.	numeric	36 unique values 0 missing
SM02_EA.ed.	numeric	37 unique values 0 missing
SM04_AEA.ed.	numeric	39 unique values 0 missing
SM04_EA.ed.	numeric	41 unique values 0 missing
SM05_AEA.ed.	numeric	40 unique values 0 missing
SM06_AEA.ed.	numeric	42 unique values 0 missing
SM06_EA	numeric	39 unique values 0 missing
ATSC3m	numeric	44 unique values 0 missing
CATS2D_09_AL	numeric	16 unique values 0 missing
SpMax3_Bh.p.	numeric	31 unique values 0 missing
X1A	numeric	22 unique values 0 missing
CATS2D_08_DA	numeric	3 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

187

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

186

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.47

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.53

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.36

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

2.09

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.

Quartile1SkewnessOfNumericAtts

-0.21

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.39

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-1.14

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

Quartile2MeansOfNumericAtts

5.17

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.16

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

Quartile2StdDevOfNumericAtts

0.51

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

-0.7

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

10.01

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.39

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.49

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

AutoCorrelation

0.15

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

24.19

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

4.07

Number of attributes divided by the number of instances.

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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

3.09

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

381.83

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

1.66

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

152.02

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.89

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.14

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

9.23

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.85