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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2543

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: CHEMBL2543 (TID: 11629), and it has 688 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	77 unique values 0 missing
molecule_id (row identifier)	nominal	688 unique values 0 missing
Chi0_EA.dm.	numeric	591 unique values 0 missing
ATSC3m	numeric	665 unique values 0 missing
SsssN	numeric	148 unique values 0 missing
Eta_epsi	numeric	534 unique values 0 missing
ATSC8m	numeric	674 unique values 0 missing
PCR	numeric	282 unique values 0 missing
ATS5i	numeric	528 unique values 0 missing
Eig03_AEA.dm.	numeric	472 unique values 0 missing
ATS3m	numeric	478 unique values 0 missing
P_VSA_i_3	numeric	387 unique values 0 missing
CATS2D_02_AL	numeric	15 unique values 0 missing
Eig11_AEA.dm.	numeric	436 unique values 0 missing
ATS8m	numeric	550 unique values 0 missing
IAC	numeric	589 unique values 0 missing
TIC0	numeric	589 unique values 0 missing
CENT	numeric	542 unique values 0 missing
S1K	numeric	544 unique values 0 missing
Eig12_AEA.dm.	numeric	452 unique values 0 missing
ATS5e	numeric	520 unique values 0 missing
IDM	numeric	525 unique values 0 missing
ATSC5m	numeric	676 unique values 0 missing
H.047	numeric	29 unique values 0 missing
Chi1_EA.bo.	numeric	607 unique values 0 missing
ATS1e	numeric	458 unique values 0 missing
SAtot	numeric	649 unique values 0 missing
ATSC2m	numeric	639 unique values 0 missing
SpMax6_Bh.i.	numeric	395 unique values 0 missing
SpAD_EA.ed.	numeric	624 unique values 0 missing
Eig07_AEA.dm.	numeric	489 unique values 0 missing
TIC5	numeric	518 unique values 0 missing
PHI	numeric	589 unique values 0 missing
Se	numeric	602 unique values 0 missing
X0v	numeric	623 unique values 0 missing
Eta_betaS	numeric	86 unique values 0 missing
Psi_i_0	numeric	635 unique values 0 missing
ATSC4i	numeric	546 unique values 0 missing
ATSC5v	numeric	662 unique values 0 missing
Eig07_EA	numeric	435 unique values 0 missing
SM15_AEA.bo.	numeric	435 unique values 0 missing
SRW06	numeric	347 unique values 0 missing
ATS7p	numeric	558 unique values 0 missing
ATS8e	numeric	570 unique values 0 missing
SRW07	numeric	30 unique values 0 missing
SRW09	numeric	91 unique values 0 missing
X0	numeric	308 unique values 0 missing
ATS3e	numeric	488 unique values 0 missing
ATS3p	numeric	473 unique values 0 missing
SRW04	numeric	121 unique values 0 missing
Eig13_AEA.dm.	numeric	477 unique values 0 missing
HDcpx	numeric	221 unique values 0 missing
SpMaxA_AEA.ri.	numeric	143 unique values 0 missing
ATS2e	numeric	482 unique values 0 missing
CATS2D_04_DL	numeric	14 unique values 0 missing
ON0V	numeric	496 unique values 0 missing
CATS2D_08_DP	numeric	4 unique values 0 missing
Eig10_AEA.dm.	numeric	456 unique values 0 missing
ATS3v	numeric	476 unique values 0 missing
BID	numeric	120 unique values 0 missing
TIC4	numeric	518 unique values 0 missing
ATS2i	numeric	483 unique values 0 missing
Chi0_EA.bo.	numeric	584 unique values 0 missing
Psi_i_1	numeric	642 unique values 0 missing
SpMax6_Bh.p.	numeric	394 unique values 0 missing
RDSQ	numeric	625 unique values 0 missing
Eig10_EA.ed.	numeric	502 unique values 0 missing
SM05_AEA.ri.	numeric	502 unique values 0 missing
ATSC4p	numeric	661 unique values 0 missing
TIC3	numeric	547 unique values 0 missing
Eig08_EA.ed.	numeric	531 unique values 0 missing

Show all 71 features

62 properties

NumberOfInstances

688

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

0.46

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

Dimensionality

0.1

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.96

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

0.1

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

21.51

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.32

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

1.53

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.3

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.14

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

14.78

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

1.44

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

1294.12

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

18.39

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

1.41

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

0.59

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.53

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

5.26

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

MaxStdDevOfNumericAtts

830.79

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.13

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

1.42

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.5

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

52.64

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.38

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

AutoCorrelation

0.53

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