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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5145

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL5145 (TID: 100126), and it has 747 rows and 68 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.

70 features

pXC50 (target)	numeric	439 unique values 0 missing
SRW07	numeric	29 unique values 0 missing
SpMin5_Bh.v.	numeric	373 unique values 0 missing
SpMin5_Bh.i.	numeric	369 unique values 0 missing
SpMin6_Bh.m.	numeric	388 unique values 0 missing
C.002	numeric	9 unique values 0 missing
SRW09	numeric	96 unique values 0 missing
CATS2D_06_LL	numeric	26 unique values 0 missing
Eig02_AEA.ri.	numeric	368 unique values 0 missing
ATS5p	numeric	524 unique values 0 missing
SpMax_EA.bo.	numeric	284 unique values 0 missing
SM11_AEA.ri.	numeric	284 unique values 0 missing
Eig01_EA.bo.	numeric	284 unique values 0 missing
SpDiam_EA.bo.	numeric	285 unique values 0 missing
ATS8e	numeric	570 unique values 0 missing
ATS5v	numeric	541 unique values 0 missing
C.040	numeric	5 unique values 0 missing
ATS8i	numeric	569 unique values 0 missing
ATSC7i	numeric	616 unique values 0 missing
X2A	numeric	58 unique values 0 missing
ATS4p	numeric	515 unique values 0 missing
Psi_i_A	numeric	463 unique values 0 missing
Psi_e_A	numeric	463 unique values 0 missing
CATS2D_02_DL	numeric	12 unique values 0 missing
SpMin3_Bh.i.	numeric	322 unique values 0 missing
Eig02_EA.ri.	numeric	366 unique values 0 missing
Eig15_EA.bo.	numeric	393 unique values 0 missing
ATSC7v	numeric	722 unique values 0 missing
SpMin6_Bh.e.	numeric	358 unique values 0 missing
ATSC8i	numeric	601 unique values 0 missing
nPyrazoles	numeric	3 unique values 0 missing
CATS2D_09_AL	numeric	16 unique values 0 missing
SpMax3_Bh.p.	numeric	314 unique values 0 missing
ATSC3v	numeric	701 unique values 0 missing
CATS2D_01_LL	numeric	20 unique values 0 missing
nPyridines	numeric	4 unique values 0 missing
ATSC8v	numeric	717 unique values 0 missing
MCD	numeric	193 unique values 0 missing
X0A	numeric	79 unique values 0 missing
CATS2D_03_AL	numeric	19 unique values 0 missing
SRW05	numeric	7 unique values 0 missing
C.008	numeric	4 unique values 0 missing
NsssCH	numeric	5 unique values 0 missing
SaaN	numeric	616 unique values 0 missing
SaasC	numeric	718 unique values 0 missing
nPyrrolidines	numeric	3 unique values 0 missing
SpMin4_Bh.s.	numeric	396 unique values 0 missing
GNar	numeric	212 unique values 0 missing
nR05	numeric	5 unique values 0 missing
CATS2D_02_DA	numeric	8 unique values 0 missing
SsssCH	numeric	209 unique values 0 missing
nCs	numeric	11 unique values 0 missing
nCrs	numeric	10 unique values 0 missing
HNar	numeric	213 unique values 0 missing
SpMin5_Bh.e.	numeric	384 unique values 0 missing
SpMin5_Bh.p.	numeric	377 unique values 0 missing
SM10_AEA.bo.	numeric	340 unique values 0 missing
Eig02_EA	numeric	340 unique values 0 missing
CATS2D_01_DA	numeric	3 unique values 0 missing
C.025	numeric	8 unique values 0 missing
X4v	numeric	661 unique values 0 missing
CATS2D_06_DA	numeric	7 unique values 0 missing
molecule_id (row identifier)	nominal	747 unique values 0 missing
O.058	numeric	5 unique values 0 missing
NdO	numeric	5 unique values 0 missing
JGI1	numeric	134 unique values 0 missing
CATS2D_04_AL	numeric	29 unique values 0 missing
MATS1s	numeric	293 unique values 0 missing
SpMin5_Bh.m.	numeric	381 unique values 0 missing
nArCNO	numeric	2 unique values 0 missing

Show all 70 features

62 properties

NumberOfInstances

747

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.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

98.57

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.43

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.45

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.99

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.

Quartile1SkewnessOfNumericAtts

-0.37

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.19

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.04

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

Quartile2MeansOfNumericAtts

1.99

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

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

0.02

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

Quartile2StdDevOfNumericAtts

0.47

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.01

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

4.47

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.68

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.52

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

AutoCorrelation

-0.01

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

3.26

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.09

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

9.24

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

12.42

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

3.35

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

5.98

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

0.64

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.17

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

1.16

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.2