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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5568

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5568 (TID: 101019), and it has 556 rows and 69 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.

71 features

pXC50 (target)	numeric	63 unique values 0 missing
molecule_id (row identifier)	nominal	556 unique values 0 missing
Chi1_EA.dm.	numeric	495 unique values 0 missing
Chi0_EA.dm.	numeric	488 unique values 0 missing
Eig12_AEA.dm.	numeric	363 unique values 0 missing
Eig11_AEA.dm.	numeric	365 unique values 0 missing
C.006	numeric	10 unique values 0 missing
Eig05_AEA.dm.	numeric	423 unique values 0 missing
H.047	numeric	29 unique values 0 missing
P_VSA_LogP_7	numeric	97 unique values 0 missing
CENT	numeric	455 unique values 0 missing
ATSC3m	numeric	536 unique values 0 missing
Eig10_AEA.dm.	numeric	377 unique values 0 missing
ATS8m	numeric	459 unique values 0 missing
Eig15_AEA.ri.	numeric	430 unique values 0 missing
Eig15_EA	numeric	374 unique values 0 missing
Eig15_EA.ri.	numeric	452 unique values 0 missing
SM09_AEA.dm.	numeric	374 unique values 0 missing
SpMaxA_EA.bo.	numeric	140 unique values 0 missing
SpMaxA_EA.ed.	numeric	252 unique values 0 missing
SpMaxA_AEA.ed.	numeric	182 unique values 0 missing
ATS3m	numeric	412 unique values 0 missing
MW	numeric	496 unique values 0 missing
S1K	numeric	455 unique values 0 missing
ATS5i	numeric	450 unique values 0 missing
P_VSA_i_3	numeric	331 unique values 0 missing
Eig09_AEA.dm.	numeric	401 unique values 0 missing
ATS5e	numeric	452 unique values 0 missing
SpMax8_Bh.p.	numeric	324 unique values 0 missing
Eta_betaS	numeric	87 unique values 0 missing
SpMaxA_AEA.bo.	numeric	147 unique values 0 missing
Eig15_EA.ed.	numeric	431 unique values 0 missing
SM10_AEA.ri.	numeric	431 unique values 0 missing
SsssN	numeric	131 unique values 0 missing
SpMax8_Bh.v.	numeric	326 unique values 0 missing
SpMin5_Bh.e.	numeric	349 unique values 0 missing
Eig14_AEA.dm.	numeric	409 unique values 0 missing
Eig11_AEA.ri.	numeric	386 unique values 0 missing
Eig08_AEA.bo.	numeric	378 unique values 0 missing
Eig08_AEA.dm.	numeric	403 unique values 0 missing
Eig08_EA.ed.	numeric	436 unique values 0 missing
SM03_AEA.ri.	numeric	436 unique values 0 missing
SpMin7_Bh.v.	numeric	340 unique values 0 missing
ATS1m	numeric	388 unique values 0 missing
Eig05_EA.dm.	numeric	20 unique values 0 missing
Eig06_AEA.dm.	numeric	422 unique values 0 missing
SpMin6_Bh.s.	numeric	326 unique values 0 missing
Eig04_EA.dm.	numeric	40 unique values 0 missing
Chi1_EA.bo.	numeric	495 unique values 0 missing
SpMin5_Bh.s.	numeric	338 unique values 0 missing
SpMin7_Bh.m.	numeric	327 unique values 0 missing
SpMaxA_AEA.ri.	numeric	138 unique values 0 missing
HDcpx	numeric	213 unique values 0 missing
PHI	numeric	488 unique values 0 missing
Eig13_AEA.dm.	numeric	401 unique values 0 missing
SpMin6_Bh.m.	numeric	318 unique values 0 missing
Eig07_AEA.dm.	numeric	409 unique values 0 missing
SpMax8_Bh.i.	numeric	328 unique values 0 missing
IDM	numeric	444 unique values 0 missing
IAC	numeric	482 unique values 0 missing
TIC0	numeric	482 unique values 0 missing
S0K	numeric	198 unique values 0 missing
Eig11_EA	numeric	343 unique values 0 missing
SM05_AEA.dm.	numeric	343 unique values 0 missing
SpMaxA_EA	numeric	113 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
SpMax8_Bh.m.	numeric	344 unique values 0 missing
ATS1i	numeric	403 unique values 0 missing
ATSC2m	numeric	518 unique values 0 missing
ATS2e	numeric	416 unique values 0 missing
Dz	numeric	208 unique values 0 missing

Show all 71 features

62 properties

NumberOfInstances

556

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.

MeanStdDevOfNumericAtts

19.78

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-0.12

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-0.8

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.66

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-0.8

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

8.38

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

1.2

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

1393.91

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.59

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.48

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.08

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.41

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

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.64

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.94

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.16

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.94

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

MaxStdDevOfNumericAtts

959.01

Maximum 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

0.63

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

0.95

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

39.92

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.58

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.26

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

AutoCorrelation

0.44

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

0.3

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

Dimensionality

0.13

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.05

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.03

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.

Show all 62 properties