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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL249

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: CHEMBL249 (TID: 250), and it has 2446 rows and 139 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.

141 features

pXC50 (target)	numeric	880 unique values 0 missing
molecule_id (row identifier)	nominal	2446 unique values 0 missing
X.	numeric	132 unique values 0 missing
Eta_alpha_A	numeric	98 unique values 0 missing
Eig01_EA.ed.	numeric	571 unique values 0 missing
SM10_AEA.dm.	numeric	571 unique values 0 missing
SpMax_EA.ed.	numeric	571 unique values 0 missing
Mp	numeric	125 unique values 0 missing
SM15_EA.dm.	numeric	271 unique values 0 missing
Me	numeric	96 unique values 0 missing
nCp	numeric	11 unique values 0 missing
GATS2s	numeric	567 unique values 0 missing
SM03_EA.dm.	numeric	260 unique values 0 missing
F.083	numeric	5 unique values 0 missing
Eig04_EA.ed.	numeric	1080 unique values 0 missing
SM13_AEA.dm.	numeric	1080 unique values 0 missing
C.013	numeric	4 unique values 0 missing
nCRX3	numeric	4 unique values 0 missing
GATS4i	numeric	436 unique values 0 missing
Psi_e_A	numeric	1011 unique values 0 missing
Psi_i_A	numeric	1011 unique values 0 missing
Eta_epsi_A	numeric	271 unique values 0 missing
MATS2v	numeric	335 unique values 0 missing
GATS1p	numeric	477 unique values 0 missing
nHAcc	numeric	34 unique values 0 missing
ATSC7s	numeric	2187 unique values 0 missing
SM10_EA.dm.	numeric	444 unique values 0 missing
nCbH	numeric	21 unique values 0 missing
Eig03_AEA.dm.	numeric	872 unique values 0 missing
GATS2m	numeric	546 unique values 0 missing
C.024	numeric	21 unique values 0 missing
SpDiam_EA.dm.	numeric	233 unique values 0 missing
CATS2D_01_LL	numeric	36 unique values 0 missing
nBM	numeric	37 unique values 0 missing
Uc	numeric	37 unique values 0 missing
Eig02_EA.dm.	numeric	171 unique values 0 missing
SIC2	numeric	230 unique values 0 missing
GATS6e	numeric	861 unique values 0 missing
BIC0	numeric	145 unique values 0 missing
SM12_EA.dm.	numeric	406 unique values 0 missing
Eig01_AEA.ri.	numeric	486 unique values 0 missing
SpMax_AEA.ri.	numeric	486 unique values 0 missing
IAC	numeric	1573 unique values 0 missing
TIC0	numeric	1573 unique values 0 missing
SpMin3_Bh.e.	numeric	367 unique values 0 missing
SaaCH	numeric	2067 unique values 0 missing
ATS2m	numeric	841 unique values 0 missing
SM14_EA.dm.	numeric	385 unique values 0 missing
GATS1m	numeric	464 unique values 0 missing
nAB	numeric	20 unique values 0 missing
SpMax7_Bh.s.	numeric	618 unique values 0 missing
SpDiam_EA.ed.	numeric	729 unique values 0 missing
SM08_EA.dm.	numeric	522 unique values 0 missing
Chi0_EA.dm.	numeric	1804 unique values 0 missing
SIC0	numeric	152 unique values 0 missing
Eta_C_A	numeric	641 unique values 0 missing
BIC2	numeric	218 unique values 0 missing
SM13_EA.dm.	numeric	291 unique values 0 missing
JGI1	numeric	225 unique values 0 missing
Eig01_EA.dm.	numeric	149 unique values 0 missing
SpMax_EA.dm.	numeric	149 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
SM06_EA.dm.	numeric	617 unique values 0 missing
PW4	numeric	82 unique values 0 missing
Eta_sh_x	numeric	122 unique values 0 missing
NssssC	numeric	6 unique values 0 missing
CATS2D_02_LL	numeric	39 unique values 0 missing
SM04_EA.dm.	numeric	722 unique values 0 missing
GATS6s	numeric	891 unique values 0 missing
MATS2m	numeric	350 unique values 0 missing
SsF	numeric	1129 unique values 0 missing
SRW10	numeric	779 unique values 0 missing
GATS3e	numeric	680 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
ATSC3e	numeric	1131 unique values 0 missing
Eig01_EA.bo.	numeric	416 unique values 0 missing
SM11_AEA.ri.	numeric	416 unique values 0 missing
SpDiam_EA.bo.	numeric	416 unique values 0 missing
SpMax_EA.bo.	numeric	416 unique values 0 missing
MATS2s	numeric	522 unique values 0 missing
SpMAD_EA.ed.	numeric	890 unique values 0 missing
SssssC	numeric	981 unique values 0 missing
DBI	numeric	113 unique values 0 missing
GATS5e	numeric	873 unique values 0 missing
nF	numeric	11 unique values 0 missing
NsF	numeric	11 unique values 0 missing
nX	numeric	11 unique values 0 missing
Eig01_EA	numeric	434 unique values 0 missing
SM09_AEA.bo.	numeric	434 unique values 0 missing
SpDiam_EA	numeric	434 unique values 0 missing
SpMax_EA	numeric	434 unique values 0 missing
P_VSA_e_6	numeric	11 unique values 0 missing
Eig03_EA	numeric	571 unique values 0 missing
SM11_AEA.bo.	numeric	571 unique values 0 missing
ATS6s	numeric	1140 unique values 0 missing
P_VSA_LogP_8	numeric	37 unique values 0 missing
SpMax8_Bh.s.	numeric	724 unique values 0 missing
GATS7e	numeric	1045 unique values 0 missing
GATS3i	numeric	487 unique values 0 missing
SpMAD_AEA.ri.	numeric	175 unique values 0 missing
Eig01_AEA.dm.	numeric	431 unique values 0 missing
SpDiam_AEA.dm.	numeric	431 unique values 0 missing
SpMax_AEA.dm.	numeric	431 unique values 0 missing
CATS2D_04_DL	numeric	23 unique values 0 missing
GGI5	numeric	795 unique values 0 missing
Eig10_AEA.dm.	numeric	893 unique values 0 missing
ATSC7e	numeric	1433 unique values 0 missing
AAC	numeric	598 unique values 0 missing
IC0	numeric	598 unique values 0 missing
PW2	numeric	82 unique values 0 missing
SM15_EA.ed.	numeric	1146 unique values 0 missing
Eig09_AEA.dm.	numeric	960 unique values 0 missing
MATS2p	numeric	385 unique values 0 missing
nRNHR	numeric	5 unique values 0 missing
Chi1_EA.bo.	numeric	1639 unique values 0 missing
Eta_L_A	numeric	137 unique values 0 missing
SM04_AEA.ed.	numeric	819 unique values 0 missing
GATS2e	numeric	786 unique values 0 missing
ATSC4i	numeric	1371 unique values 0 missing
Eig01_AEA.bo.	numeric	414 unique values 0 missing
SpMax_AEA.bo.	numeric	414 unique values 0 missing
GATS2i	numeric	619 unique values 0 missing
Eig07_EA	numeric	820 unique values 0 missing
SM15_AEA.bo.	numeric	820 unique values 0 missing
P_VSA_LogP_5	numeric	817 unique values 0 missing
GATS6m	numeric	566 unique values 0 missing
JGI5	numeric	43 unique values 0 missing
Dz	numeric	464 unique values 0 missing
GATS3s	numeric	710 unique values 0 missing
Eig02_AEA.bo.	numeric	459 unique values 0 missing
ZM1Kup	numeric	1871 unique values 0 missing
ATSC4m	numeric	2139 unique values 0 missing
Eig04_EA	numeric	681 unique values 0 missing
SM12_AEA.bo.	numeric	681 unique values 0 missing
ATSC1s	numeric	2045 unique values 0 missing
GATS5s	numeric	930 unique values 0 missing
nCsp2	numeric	33 unique values 0 missing
SpMax1_Bh.m.	numeric	325 unique values 0 missing
ATSC1i	numeric	931 unique values 0 missing
Eig04_EA.dm.	numeric	263 unique values 0 missing
ATSC4e	numeric	1321 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2446

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

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

0.06

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0

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

0.39

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.09

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

6.54

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

0.18

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.92

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.44

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

MaxKurtosisOfNumericAtts

77.98

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-5.01

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

763.31

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

1.24

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

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.43

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.84

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

7.85

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.72

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

293.75

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.69

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.8

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

0.94

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

1.77

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

15.45

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.11

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.36

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.18

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

Show all 62 properties