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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5819

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: CHEMBL5819 (TID: 101349), and it has 652 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	38 unique values 0 missing
molecule_id (row identifier)	nominal	652 unique values 0 missing
Chi0_EA.dm.	numeric	564 unique values 0 missing
Chi1_EA.dm.	numeric	574 unique values 0 missing
ATSC3m	numeric	632 unique values 0 missing
ATS2m	numeric	450 unique values 0 missing
ATS7m	numeric	528 unique values 0 missing
P_VSA_i_3	numeric	377 unique values 0 missing
ATSC2m	numeric	607 unique values 0 missing
SRW04	numeric	120 unique values 0 missing
ATS1m	numeric	434 unique values 0 missing
Eig12_AEA.dm.	numeric	435 unique values 0 missing
MW	numeric	579 unique values 0 missing
ATS5i	numeric	507 unique values 0 missing
SpMin6_Bh.p.	numeric	383 unique values 0 missing
Eig10_AEA.dm.	numeric	437 unique values 0 missing
X3v	numeric	606 unique values 0 missing
ATS3m	numeric	462 unique values 0 missing
Chi1_EA.bo.	numeric	584 unique values 0 missing
ATS2i	numeric	467 unique values 0 missing
Eig09_AEA.dm.	numeric	461 unique values 0 missing
ZM2Mad	numeric	633 unique values 0 missing
ATSC4p	numeric	628 unique values 0 missing
ATS3e	numeric	464 unique values 0 missing
Eig11_AEA.dm.	numeric	418 unique values 0 missing
IAC	numeric	560 unique values 0 missing
TIC0	numeric	560 unique values 0 missing
ATS3i	numeric	474 unique values 0 missing
SpMax2_Bh.p.	numeric	264 unique values 0 missing
X2v	numeric	619 unique values 0 missing
Eig08_AEA.dm.	numeric	451 unique values 0 missing
ATS8p	numeric	546 unique values 0 missing
ATS8m	numeric	526 unique values 0 missing
XMOD	numeric	621 unique values 0 missing
RDSQ	numeric	602 unique values 0 missing
X2sol	numeric	565 unique values 0 missing
SpMax2_Bh.e.	numeric	243 unique values 0 missing
Eig06_AEA.bo.	numeric	435 unique values 0 missing
SpMax2_Bh.m.	numeric	299 unique values 0 missing
Eig15_AEA.dm.	numeric	490 unique values 0 missing
ATSC8m	numeric	640 unique values 0 missing
SpMax8_Bh.m.	numeric	392 unique values 0 missing
X1MulPer	numeric	598 unique values 0 missing
Eig06_EA.ed.	numeric	548 unique values 0 missing
SM15_AEA.dm.	numeric	548 unique values 0 missing
ATS2e	numeric	465 unique values 0 missing
Eta_epsi	numeric	511 unique values 0 missing
SpMax6_Bh.m.	numeric	430 unique values 0 missing
ATS3s	numeric	480 unique values 0 missing
ZM1Mad	numeric	619 unique values 0 missing
SM05_AEA.bo.	numeric	423 unique values 0 missing
ATSC5p	numeric	627 unique values 0 missing
SM04_AEA.bo.	numeric	426 unique values 0 missing
Eig08_EA.ed.	numeric	513 unique values 0 missing
SM03_AEA.ri.	numeric	513 unique values 0 missing
ATS5e	numeric	504 unique values 0 missing
SpMax8_Bh.v.	numeric	376 unique values 0 missing
Eta_L	numeric	594 unique values 0 missing
X3sol	numeric	576 unique values 0 missing
Eta_C	numeric	638 unique values 0 missing
Eig08_EA	numeric	430 unique values 0 missing
SM02_AEA.dm.	numeric	430 unique values 0 missing
SpMax2_Bh.v.	numeric	263 unique values 0 missing
Eig11_AEA.ri.	numeric	451 unique values 0 missing
SpMax8_Bh.p.	numeric	367 unique values 0 missing
S1K	numeric	519 unique values 0 missing
SM06_AEA.bo.	numeric	448 unique values 0 missing
Eig03_AEA.bo.	numeric	405 unique values 0 missing
X5v	numeric	563 unique values 0 missing
SRW06	numeric	344 unique values 0 missing
ON1V	numeric	552 unique values 0 missing

Show all 71 features

62 properties

NumberOfInstances

652

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

0.65

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

Dimensionality

0.11

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.82

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

-0.19

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

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.31

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

0.63

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.72

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.01

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

10.91

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

1.89

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

383.44

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

11.53

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.23

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

0.08

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.48

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.02

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.13

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.08

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

MaxStdDevOfNumericAtts

81.45

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.4

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

1.79

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.69

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

27.07

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.28

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

AutoCorrelation

0.65

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