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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4092

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: CHEMBL4092 (TID: 20110), and it has 59 rows and 120 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.

122 features

pXC50 (target)	numeric	43 unique values 0 missing
molecule_id (row identifier)	nominal	59 unique values 0 missing
P_VSA_i_4	numeric	23 unique values 0 missing
CATS2D_06_DL	numeric	4 unique values 0 missing
GATS8m	numeric	55 unique values 0 missing
JGI6	numeric	11 unique values 0 missing
H.049	numeric	4 unique values 0 missing
SaaN	numeric	58 unique values 0 missing
PCR	numeric	32 unique values 0 missing
SaasC	numeric	57 unique values 0 missing
AAC	numeric	44 unique values 0 missing
AECC	numeric	35 unique values 0 missing
ALOGP	numeric	56 unique values 0 missing
ALOGP2	numeric	56 unique values 0 missing
AMR	numeric	56 unique values 0 missing
AMW	numeric	48 unique values 0 missing
ARR	numeric	22 unique values 0 missing
ATS1e	numeric	48 unique values 0 missing
ATS1i	numeric	46 unique values 0 missing
ATS1m	numeric	49 unique values 0 missing
ATS1p	numeric	49 unique values 0 missing
ATS1s	numeric	54 unique values 0 missing
ATS1v	numeric	49 unique values 0 missing
ATS2e	numeric	51 unique values 0 missing
ATS2i	numeric	53 unique values 0 missing
ATS2m	numeric	51 unique values 0 missing
ATS2p	numeric	51 unique values 0 missing
ATS2s	numeric	56 unique values 0 missing
ATS2v	numeric	53 unique values 0 missing
ATS3e	numeric	54 unique values 0 missing
ATS3i	numeric	56 unique values 0 missing
ATS3m	numeric	51 unique values 0 missing
ATS3p	numeric	55 unique values 0 missing
ATS3s	numeric	57 unique values 0 missing
ATS3v	numeric	55 unique values 0 missing
ATS4e	numeric	56 unique values 0 missing
ATS4i	numeric	56 unique values 0 missing
ATS4m	numeric	52 unique values 0 missing
ATS4p	numeric	56 unique values 0 missing
ATS4s	numeric	56 unique values 0 missing
ATS4v	numeric	56 unique values 0 missing
ATS5e	numeric	57 unique values 0 missing
ATS5i	numeric	53 unique values 0 missing
ATS5m	numeric	58 unique values 0 missing
ATS5p	numeric	58 unique values 0 missing
ATS5s	numeric	57 unique values 0 missing
ATS5v	numeric	56 unique values 0 missing
ATS6e	numeric	57 unique values 0 missing
ATS6i	numeric	56 unique values 0 missing
ATS6m	numeric	57 unique values 0 missing
ATS6p	numeric	55 unique values 0 missing
ATS6s	numeric	57 unique values 0 missing
ATS6v	numeric	56 unique values 0 missing
ATS7e	numeric	55 unique values 0 missing
ATS7i	numeric	58 unique values 0 missing
ATS7m	numeric	56 unique values 0 missing
ATS7p	numeric	54 unique values 0 missing
ATS7s	numeric	55 unique values 0 missing
ATS7v	numeric	55 unique values 0 missing
ATS8e	numeric	58 unique values 0 missing
ATS8i	numeric	58 unique values 0 missing
ATS8m	numeric	55 unique values 0 missing
ATS8p	numeric	57 unique values 0 missing
ATS8s	numeric	55 unique values 0 missing
ATS8v	numeric	59 unique values 0 missing
ATSC1e	numeric	35 unique values 0 missing
ATSC1i	numeric	49 unique values 0 missing
ATSC1m	numeric	51 unique values 0 missing
ATSC1p	numeric	51 unique values 0 missing
ATSC1s	numeric	56 unique values 0 missing
ATSC1v	numeric	51 unique values 0 missing
ATSC2e	numeric	49 unique values 0 missing
ATSC2i	numeric	52 unique values 0 missing
ATSC2m	numeric	54 unique values 0 missing
ATSC2p	numeric	54 unique values 0 missing
ATSC2s	numeric	59 unique values 0 missing
ATSC2v	numeric	54 unique values 0 missing
ATSC3e	numeric	47 unique values 0 missing
ATSC3i	numeric	57 unique values 0 missing
ATSC3m	numeric	58 unique values 0 missing
ATSC3p	numeric	58 unique values 0 missing
ATSC3s	numeric	59 unique values 0 missing
ATSC3v	numeric	58 unique values 0 missing
ATSC4e	numeric	56 unique values 0 missing
ATSC4i	numeric	58 unique values 0 missing
ATSC4m	numeric	59 unique values 0 missing
ATSC4p	numeric	59 unique values 0 missing
ATSC4s	numeric	59 unique values 0 missing
ATSC4v	numeric	59 unique values 0 missing
ATSC5e	numeric	57 unique values 0 missing
ATSC5i	numeric	59 unique values 0 missing
ATSC5m	numeric	59 unique values 0 missing
ATSC5p	numeric	58 unique values 0 missing
ATSC5s	numeric	59 unique values 0 missing
ATSC5v	numeric	59 unique values 0 missing
ATSC6e	numeric	55 unique values 0 missing
ATSC6i	numeric	57 unique values 0 missing
ATSC6m	numeric	59 unique values 0 missing
ATSC6p	numeric	59 unique values 0 missing
ATSC6s	numeric	58 unique values 0 missing
ATSC6v	numeric	59 unique values 0 missing
ATSC7e	numeric	54 unique values 0 missing
ATSC7i	numeric	56 unique values 0 missing
ATSC7m	numeric	58 unique values 0 missing
ATSC7p	numeric	59 unique values 0 missing
ATSC7s	numeric	59 unique values 0 missing
ATSC7v	numeric	59 unique values 0 missing
ATSC8e	numeric	54 unique values 0 missing
ATSC8i	numeric	56 unique values 0 missing
ATSC8m	numeric	59 unique values 0 missing
ATSC8p	numeric	59 unique values 0 missing
ATSC8s	numeric	59 unique values 0 missing
ATSC8v	numeric	59 unique values 0 missing
BAC	numeric	13 unique values 0 missing
BBI	numeric	19 unique values 0 missing
BIC0	numeric	38 unique values 0 missing
BIC1	numeric	46 unique values 0 missing
BIC2	numeric	46 unique values 0 missing
BIC3	numeric	37 unique values 0 missing
BIC4	numeric	36 unique values 0 missing
BIC5	numeric	36 unique values 0 missing
BID	numeric	19 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

122

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

121

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.25

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

1.94

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

8.2

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.72

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.16

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

AutoCorrelation

0.32

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

0.24

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

Dimensionality

2.07

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.07

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.11

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.

MeanStdDevOfNumericAtts

1.97

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

-0.38

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-0.97

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.26

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

35.4

Maximum 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.

MaxMeansOfNumericAtts

106.08

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.62

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.18

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.53

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.54

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.82

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxSkewnessOfNumericAtts

5.65

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.42

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

19.49

Maximum standard deviation of 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

1.86

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

Show all 62 properties