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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2409

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: CHEMBL2409 (TID: 11727), and it has 1174 rows and 136 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.

138 features

pXC50 (target)	numeric	504 unique values 0 missing
molecule_id (row identifier)	nominal	1174 unique values 0 missing
GGI6	numeric	342 unique values 0 missing
Eig07_EA.bo.	numeric	477 unique values 0 missing
Eig07_AEA.bo.	numeric	482 unique values 0 missing
X4A	numeric	57 unique values 0 missing
ATSC3i	numeric	740 unique values 0 missing
SM10_EA	numeric	664 unique values 0 missing
Eig07_EA	numeric	435 unique values 0 missing
SM15_AEA.bo.	numeric	435 unique values 0 missing
SM11_EA	numeric	637 unique values 0 missing
Eig06_AEA.bo.	numeric	509 unique values 0 missing
ATS3v	numeric	642 unique values 0 missing
SpMax2_Bh.e.	numeric	276 unique values 0 missing
ATSC5i	numeric	788 unique values 0 missing
SM05_EA.ed.	numeric	601 unique values 0 missing
Eig05_EA.ri.	numeric	589 unique values 0 missing
SM12_EA	numeric	652 unique values 0 missing
Psi_i_1	numeric	966 unique values 0 missing
X3sol	numeric	794 unique values 0 missing
X3v	numeric	1051 unique values 0 missing
Eig08_EA	numeric	474 unique values 0 missing
SM02_AEA.dm.	numeric	474 unique values 0 missing
SpAD_AEA.ed.	numeric	840 unique values 0 missing
Eig07_AEA.ri.	numeric	536 unique values 0 missing
Eig08_AEA.dm.	numeric	490 unique values 0 missing
X5sol	numeric	791 unique values 0 missing
Eig04_AEA.dm.	numeric	528 unique values 0 missing
Eig06_EA.bo.	numeric	520 unique values 0 missing
SpAD_AEA.ri.	numeric	1086 unique values 0 missing
SpAD_EA	numeric	838 unique values 0 missing
D.Dtr06	numeric	839 unique values 0 missing
RDSQ	numeric	849 unique values 0 missing
Eig04_EA	numeric	487 unique values 0 missing
SM12_AEA.bo.	numeric	487 unique values 0 missing
SpMAD_AEA.ed.	numeric	210 unique values 0 missing
Eig12_AEA.ed.	numeric	417 unique values 0 missing
SpAD_EA.ri.	numeric	1087 unique values 0 missing
ATS2v	numeric	585 unique values 0 missing
Eig07_EA.ri.	numeric	533 unique values 0 missing
SRW08	numeric	545 unique values 0 missing
MPC10	numeric	195 unique values 0 missing
MPC06	numeric	154 unique values 0 missing
SM06_EA	numeric	582 unique values 0 missing
GGI9	numeric	270 unique values 0 missing
MPC07	numeric	172 unique values 0 missing
nRCOOH	numeric	3 unique values 0 missing
SRW10	numeric	594 unique values 0 missing
SM02_EA.ed.	numeric	375 unique values 0 missing
SpMax2_Bh.v.	numeric	326 unique values 0 missing
ATSC8i	numeric	763 unique values 0 missing
SM04_AEA.ed.	numeric	570 unique values 0 missing
MPC08	numeric	193 unique values 0 missing
SpMax2_Bh.m.	numeric	386 unique values 0 missing
X1A	numeric	77 unique values 0 missing
ATS4p	numeric	693 unique values 0 missing
ATS4v	numeric	686 unique values 0 missing
ATS4s	numeric	690 unique values 0 missing
X4v	numeric	1035 unique values 0 missing
MWC10	numeric	634 unique values 0 missing
Eig12_AEA.ri.	numeric	569 unique values 0 missing
SM03_AEA.ed.	numeric	484 unique values 0 missing
SM05_AEA.ed.	numeric	608 unique values 0 missing
SpMax2_Bh.p.	numeric	345 unique values 0 missing
SM04_EA	numeric	245 unique values 0 missing
MWC08	numeric	605 unique values 0 missing
Eig07_EA.ed.	numeric	603 unique values 0 missing
SM02_AEA.ri.	numeric	603 unique values 0 missing
MWC09	numeric	620 unique values 0 missing
TWC	numeric	619 unique values 0 missing
MWC06	numeric	589 unique values 0 missing
nROH	numeric	4 unique values 0 missing
X2v	numeric	1038 unique values 0 missing
MWC07	numeric	595 unique values 0 missing
ATSC6i	numeric	776 unique values 0 missing
Qindex	numeric	34 unique values 0 missing
ATS3p	numeric	678 unique values 0 missing
MPC05	numeric	130 unique values 0 missing
SM06_AEA.ed.	numeric	606 unique values 0 missing
SpMAD_AEA.dm.	numeric	226 unique values 0 missing
SM03_EA.ed.	numeric	340 unique values 0 missing
SM05_EA	numeric	128 unique values 0 missing
Eig08_AEA.ed.	numeric	543 unique values 0 missing
SpMax8_Bh.m.	numeric	426 unique values 0 missing
SpMin3_Bh.i.	numeric	433 unique values 0 missing
SM07_EA	numeric	487 unique values 0 missing
SRW06	numeric	372 unique values 0 missing
SpMin3_Bh.e.	numeric	426 unique values 0 missing
Eig04_EA.ri.	numeric	578 unique values 0 missing
MWC05	numeric	545 unique values 0 missing
Xindex	numeric	279 unique values 0 missing
SM08_EA	numeric	653 unique values 0 missing
Eig09_EA.bo.	numeric	474 unique values 0 missing
SM04_EA.ed.	numeric	649 unique values 0 missing
Eig05_EA	numeric	490 unique values 0 missing
SM13_AEA.bo.	numeric	490 unique values 0 missing
Eig14_EA.ri.	numeric	588 unique values 0 missing
TPC	numeric	504 unique values 0 missing
SpMax8_Bh.v.	numeric	438 unique values 0 missing
MPC09	numeric	186 unique values 0 missing
MPC04	numeric	101 unique values 0 missing
Wap	numeric	694 unique values 0 missing
ATSC7i	numeric	771 unique values 0 missing
Eig11_EA	numeric	420 unique values 0 missing
SM05_AEA.dm.	numeric	420 unique values 0 missing
SM07_AEA.bo.	numeric	647 unique values 0 missing
SM07_AEA.ed.	numeric	633 unique values 0 missing
X3A	numeric	73 unique values 0 missing
MWC04	numeric	353 unique values 0 missing
Eig14_AEA.bo.	numeric	458 unique values 0 missing
Eig13_EA	numeric	494 unique values 0 missing
SM07_AEA.dm.	numeric	494 unique values 0 missing
nCIR	numeric	14 unique values 0 missing
Eig13_EA.ri.	numeric	620 unique values 0 missing
Eig13_AEA.bo.	numeric	489 unique values 0 missing
Eig04_EA.ed.	numeric	612 unique values 0 missing
SM13_AEA.dm.	numeric	612 unique values 0 missing
piPC06	numeric	669 unique values 0 missing
SM06_AEA.bo.	numeric	581 unique values 0 missing
GATS2i	numeric	510 unique values 0 missing
SM02_AEA.ed.	numeric	188 unique values 0 missing
SM08_AEA.bo.	numeric	668 unique values 0 missing
NsOH	numeric	5 unique values 0 missing
SsOH	numeric	188 unique values 0 missing
Eig13_EA.ed.	numeric	558 unique values 0 missing
SM08_AEA.ri.	numeric	558 unique values 0 missing
X4	numeric	797 unique values 0 missing
SpMin2_Bh.s.	numeric	340 unique values 0 missing
ATS3s	numeric	644 unique values 0 missing
SpAD_EA.ed.	numeric	847 unique values 0 missing
ATS2p	numeric	613 unique values 0 missing
Vindex	numeric	213 unique values 0 missing
MPC03	numeric	72 unique values 0 missing
Eig07_AEA.ed.	numeric	506 unique values 0 missing
ATSC4p	numeric	1092 unique values 0 missing
SpMax8_Bh.p.	numeric	435 unique values 0 missing
ZM2Mad	numeric	988 unique values 0 missing
Eig14_EA	numeric	448 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1174

Number of instances (rows) of the dataset.

NumberOfFeatures

138

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

137

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

0.76

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

Dimensionality

0.12

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.15

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

-0.31

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

158.89

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.65

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

0.43

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.14

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.19

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

102.81

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

1.52

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

20529.51

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.28

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.43

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.74

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.72

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

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.1

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

6.72

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.01

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.67

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

MaxStdDevOfNumericAtts

21320.44

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.61

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

2.03

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.99

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

162.02

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.28

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

AutoCorrelation

-0.06

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