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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4093

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: CHEMBL4093 (TID: 20113), and it has 728 rows and 66 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.

68 features

pXC50 (target)	numeric	391 unique values 0 missing
molecule_id (row identifier)	nominal	728 unique values 0 missing
P_VSA_i_4	numeric	134 unique values 0 missing
SpMAD_EA.dm.	numeric	318 unique values 0 missing
X2A	numeric	58 unique values 0 missing
SpMaxA_EA.dm.	numeric	113 unique values 0 missing
GATS4i	numeric	343 unique values 0 missing
ATSC8s	numeric	712 unique values 0 missing
nF	numeric	12 unique values 0 missing
NsF	numeric	12 unique values 0 missing
P_VSA_e_6	numeric	12 unique values 0 missing
SpMax1_Bh.s.	numeric	75 unique values 0 missing
SsF	numeric	450 unique values 0 missing
ATSC2s	numeric	701 unique values 0 missing
ATSC8e	numeric	581 unique values 0 missing
ZM2Per	numeric	694 unique values 0 missing
C.022	numeric	3 unique values 0 missing
nCsp	numeric	5 unique values 0 missing
nR.C.	numeric	3 unique values 0 missing
NtsC	numeric	5 unique values 0 missing
StsC	numeric	58 unique values 0 missing
nHet	numeric	17 unique values 0 missing
ATSC3s	numeric	711 unique values 0 missing
ZM2Kup	numeric	626 unique values 0 missing
P_VSA_MR_5	numeric	364 unique values 0 missing
ATSC6s	numeric	717 unique values 0 missing
MATS1i	numeric	202 unique values 0 missing
GATS6v	numeric	315 unique values 0 missing
P_VSA_s_5	numeric	18 unique values 0 missing
Eig01_EA.dm.	numeric	50 unique values 0 missing
SpMax_EA.dm.	numeric	50 unique values 0 missing
CATS2D_08_DA	numeric	5 unique values 0 missing
IC1	numeric	452 unique values 0 missing
ATS2s	numeric	491 unique values 0 missing
AAC	numeric	368 unique values 0 missing
IC0	numeric	368 unique values 0 missing
GMTIV	numeric	694 unique values 0 missing
nTB	numeric	4 unique values 0 missing
SM08_EA.dm.	numeric	162 unique values 0 missing
SM10_EA.dm.	numeric	147 unique values 0 missing
SM12_EA.dm.	numeric	134 unique values 0 missing
SM14_EA.dm.	numeric	121 unique values 0 missing
SpMax1_Bh.v.	numeric	183 unique values 0 missing
GGI6	numeric	360 unique values 0 missing
SpMin2_Bh.p.	numeric	141 unique values 0 missing
IAC	numeric	517 unique values 0 missing
TIC0	numeric	517 unique values 0 missing
S3K	numeric	558 unique values 0 missing
Eig04_AEA.dm.	numeric	393 unique values 0 missing
SM06_EA.dm.	numeric	184 unique values 0 missing
Eig03_EA	numeric	314 unique values 0 missing
SM11_AEA.bo.	numeric	314 unique values 0 missing
SpMax1_Bh.i.	numeric	183 unique values 0 missing
ATSC6i	numeric	604 unique values 0 missing
Psi_i_s	numeric	449 unique values 0 missing
Eig01_EA.ed.	numeric	185 unique values 0 missing
SM10_AEA.dm.	numeric	185 unique values 0 missing
SpMax_EA.ed.	numeric	185 unique values 0 missing
ZM2V	numeric	295 unique values 0 missing
ZM2MulPer	numeric	684 unique values 0 missing
SM04_EA.dm.	numeric	225 unique values 0 missing
Eig01_EA	numeric	156 unique values 0 missing
SM09_AEA.bo.	numeric	156 unique values 0 missing
SpDiam_EA	numeric	156 unique values 0 missing
SpMax_EA	numeric	156 unique values 0 missing
MAXDN	numeric	562 unique values 0 missing
ATSC1s	numeric	641 unique values 0 missing
MATS4i	numeric	339 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

728

Number of instances (rows) of the dataset.

NumberOfFeatures

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

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

0.43

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

Dimensionality

0.09

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.59

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

0.43

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

373.56

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.28

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

1.14

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.9

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.03

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

20.29

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

2.09

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

52101.79

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

32.32

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.2

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.47

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

0.82

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.19

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.24

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

15.78

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

MaxStdDevOfNumericAtts

23933.86

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.66

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

2.54

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.58

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

832.21

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.25

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

AutoCorrelation

0.07

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