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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3071

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: CHEMBL3071 (TID: 11104), and it has 29 rows and 119 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.

121 features

pXC50 (target)	numeric	20 unique values 0 missing
molecule_id (row identifier)	nominal	29 unique values 0 missing
X3Av	numeric	19 unique values 0 missing
X4Av	numeric	16 unique values 0 missing
GATS7s	numeric	27 unique values 0 missing
JGI2	numeric	18 unique values 0 missing
CATS2D_07_DA	numeric	4 unique values 0 missing
D.Dtr10	numeric	18 unique values 0 missing
D.Dtr12	numeric	9 unique values 0 missing
GGI6	numeric	24 unique values 0 missing
MATS8m	numeric	25 unique values 0 missing
NaasC	numeric	7 unique values 0 missing
nCb.	numeric	9 unique values 0 missing
piPC09	numeric	26 unique values 0 missing
P_VSA_e_5	numeric	16 unique values 0 missing
P_VSA_m_3	numeric	17 unique values 0 missing
P_VSA_MR_2	numeric	22 unique values 0 missing
SpMin1_Bh.p.	numeric	20 unique values 0 missing
SsOH	numeric	13 unique values 0 missing
ATSC8s	numeric	27 unique values 0 missing
GGI4	numeric	21 unique values 0 missing
MATS7s	numeric	25 unique values 0 missing
GATS7i	numeric	26 unique values 0 missing
GATS7p	numeric	24 unique values 0 missing
GATS7v	numeric	27 unique values 0 missing
MATS7i	numeric	27 unique values 0 missing
MATS7p	numeric	25 unique values 0 missing
MATS7v	numeric	27 unique values 0 missing
IVDE	numeric	24 unique values 0 missing
O.	numeric	22 unique values 0 missing
D.Dtr11	numeric	5 unique values 0 missing
GATS4i	numeric	27 unique values 0 missing
nR11	numeric	2 unique values 0 missing
PW5	numeric	21 unique values 0 missing
SpMAD_AEA.bo.	numeric	25 unique values 0 missing
SpMAD_EA.ri.	numeric	26 unique values 0 missing
MATS7e	numeric	25 unique values 0 missing
SpMAD_AEA.ed.	numeric	24 unique values 0 missing
Eta_sh_y	numeric	26 unique values 0 missing
Eig02_AEA.bo.	numeric	21 unique values 0 missing
GATS7e	numeric	27 unique values 0 missing
GATS8m	numeric	27 unique values 0 missing
PW4	numeric	23 unique values 0 missing
DELS	numeric	27 unique values 0 missing
Eta_sh_p	numeric	25 unique values 0 missing
GATS2p	numeric	26 unique values 0 missing
GATS2v	numeric	27 unique values 0 missing
RBF	numeric	25 unique values 0 missing
SpMAD_AEA.ri.	numeric	25 unique values 0 missing
PHI	numeric	27 unique values 0 missing
GATS2e	numeric	26 unique values 0 missing
ATSC3s	numeric	27 unique values 0 missing
CATS2D_06_AA	numeric	4 unique values 0 missing
TPSA.Tot.	numeric	19 unique values 0 missing
ATSC1s	numeric	27 unique values 0 missing
MATS1e	numeric	25 unique values 0 missing
ATSC6s	numeric	27 unique values 0 missing
GATS4p	numeric	26 unique values 0 missing
AAC	numeric	25 unique values 0 missing
AECC	numeric	26 unique values 0 missing
ALOGP	numeric	27 unique values 0 missing
ALOGP2	numeric	27 unique values 0 missing
AMR	numeric	27 unique values 0 missing
AMW	numeric	26 unique values 0 missing
ARR	numeric	21 unique values 0 missing
ATS1e	numeric	26 unique values 0 missing
ATS1i	numeric	26 unique values 0 missing
ATS1m	numeric	27 unique values 0 missing
ATS1p	numeric	27 unique values 0 missing
ATS1s	numeric	27 unique values 0 missing
ATS1v	numeric	26 unique values 0 missing
ATS2e	numeric	27 unique values 0 missing
ATS2i	numeric	27 unique values 0 missing
ATS2m	numeric	26 unique values 0 missing
ATS2p	numeric	27 unique values 0 missing
ATS2s	numeric	27 unique values 0 missing
ATS2v	numeric	27 unique values 0 missing
ATS3e	numeric	27 unique values 0 missing
ATS3i	numeric	27 unique values 0 missing
ATS3m	numeric	25 unique values 0 missing
ATS3p	numeric	27 unique values 0 missing
ATS3s	numeric	27 unique values 0 missing
ATS3v	numeric	26 unique values 0 missing
ATS4e	numeric	27 unique values 0 missing
ATS4i	numeric	26 unique values 0 missing
ATS4m	numeric	27 unique values 0 missing
ATS4p	numeric	26 unique values 0 missing
ATS4s	numeric	27 unique values 0 missing
ATS4v	numeric	27 unique values 0 missing
ATS5e	numeric	27 unique values 0 missing
ATS5i	numeric	26 unique values 0 missing
ATS5m	numeric	27 unique values 0 missing
ATS5p	numeric	27 unique values 0 missing
ATS5s	numeric	27 unique values 0 missing
ATS5v	numeric	27 unique values 0 missing
ATS6e	numeric	27 unique values 0 missing
ATS6i	numeric	26 unique values 0 missing
ATS6m	numeric	26 unique values 0 missing
ATS6p	numeric	27 unique values 0 missing
ATS6s	numeric	27 unique values 0 missing
ATS6v	numeric	27 unique values 0 missing
ATS7e	numeric	25 unique values 0 missing
ATS7i	numeric	26 unique values 0 missing
ATS7m	numeric	27 unique values 0 missing
ATS7p	numeric	27 unique values 0 missing
ATS7s	numeric	26 unique values 0 missing
ATS7v	numeric	27 unique values 0 missing
ATS8e	numeric	27 unique values 0 missing
ATS8i	numeric	27 unique values 0 missing
ATS8m	numeric	27 unique values 0 missing
ATS8p	numeric	27 unique values 0 missing
ATS8s	numeric	27 unique values 0 missing
ATS8v	numeric	27 unique values 0 missing
ATSC1e	numeric	22 unique values 0 missing
ATSC1i	numeric	27 unique values 0 missing
ATSC1m	numeric	27 unique values 0 missing
ATSC1p	numeric	26 unique values 0 missing
ATSC1v	numeric	27 unique values 0 missing
ATSC2e	numeric	24 unique values 0 missing
ATSC2i	numeric	27 unique values 0 missing
ATSC2m	numeric	27 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

121

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

120

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.28

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.53

Minimum kurtosis among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

9.4

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.07

Minimum of means among attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

2.97

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

185.76

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfNumericFeatures

99.17

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.23

Third quartile of means 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.

PercentageOfSymbolicFeatures

0.83

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.

MinSkewnessOfNumericAtts

-1.34

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.04

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.04

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

-0.09

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.71

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

MaxStdDevOfNumericAtts

292.71

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.01

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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

1.81

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1SkewnessOfNumericAtts

-0.16

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

9.83

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.12

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.

Quartile2KurtosisOfNumericAtts

1.9

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

Dimensionality

4.17

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.98

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

0.48

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

6.54

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.44