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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1820

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: CHEMBL1820 (TID: 213), and it has 114 rows and 63 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.

65 features

pXC50 (target)	numeric	88 unique values 0 missing
molecule_id (row identifier)	nominal	114 unique values 0 missing
GGI4	numeric	63 unique values 0 missing
Eig06_EA.ed.	numeric	72 unique values 0 missing
SM15_AEA.dm.	numeric	72 unique values 0 missing
Eig07_AEA.dm.	numeric	76 unique values 0 missing
Eig08_AEA.dm.	numeric	85 unique values 0 missing
Eig07_EA.dm.	numeric	6 unique values 0 missing
Eig08_EA.dm.	numeric	5 unique values 0 missing
Eig05_AEA.dm.	numeric	86 unique values 0 missing
SdO	numeric	58 unique values 0 missing
GGI2	numeric	24 unique values 0 missing
TIC2	numeric	92 unique values 0 missing
Eig05_AEA.ed.	numeric	64 unique values 0 missing
Eig05_EA.ed.	numeric	67 unique values 0 missing
SM14_AEA.dm.	numeric	67 unique values 0 missing
MPC05	numeric	58 unique values 0 missing
MPC07	numeric	60 unique values 0 missing
X3A	numeric	23 unique values 0 missing
Eig03_EA	numeric	60 unique values 0 missing
Eta_B	numeric	52 unique values 0 missing
SM11_AEA.bo.	numeric	60 unique values 0 missing
Eig07_AEA.bo.	numeric	64 unique values 0 missing
Eig09_AEA.ed.	numeric	67 unique values 0 missing
Eig10_AEA.ed.	numeric	69 unique values 0 missing
SpMin7_Bh.p.	numeric	91 unique values 0 missing
Eig04_AEA.dm.	numeric	73 unique values 0 missing
Eig02_AEA.dm.	numeric	77 unique values 0 missing
nRCONHR	numeric	2 unique values 0 missing
ATS4m	numeric	104 unique values 0 missing
SpMin7_Bh.v.	numeric	83 unique values 0 missing
ATS4s	numeric	104 unique values 0 missing
Eig04_EA.ed.	numeric	59 unique values 0 missing
Eig07_EA.bo.	numeric	64 unique values 0 missing
ON0	numeric	55 unique values 0 missing
SM13_AEA.dm.	numeric	59 unique values 0 missing
SPI	numeric	78 unique values 0 missing
Eig03_EA.ed.	numeric	60 unique values 0 missing
SM12_AEA.dm.	numeric	60 unique values 0 missing
Eig06_AEA.ri.	numeric	94 unique values 0 missing
Eig06_EA	numeric	68 unique values 0 missing
nCb.	numeric	7 unique values 0 missing
SM14_AEA.bo.	numeric	68 unique values 0 missing
Eig06_AEA.dm.	numeric	81 unique values 0 missing
GGI8	numeric	59 unique values 0 missing
C.003	numeric	2 unique values 0 missing
SpMax6_Bh.e.	numeric	84 unique values 0 missing
SpMax6_Bh.i.	numeric	79 unique values 0 missing
Eig06_EA.ri.	numeric	95 unique values 0 missing
Eig12_AEA.ri.	numeric	80 unique values 0 missing
Eig12_EA	numeric	61 unique values 0 missing
Eig12_EA.ri.	numeric	95 unique values 0 missing
MPC04	numeric	52 unique values 0 missing
MPC06	numeric	60 unique values 0 missing
MPC08	numeric	65 unique values 0 missing
MPC09	numeric	63 unique values 0 missing
nCIR	numeric	8 unique values 0 missing
PW4	numeric	41 unique values 0 missing
PW5	numeric	27 unique values 0 missing
SM06_AEA.dm.	numeric	61 unique values 0 missing
SpMax6_Bh.p.	numeric	77 unique values 0 missing
X4sol	numeric	89 unique values 0 missing
X5sol	numeric	90 unique values 0 missing
D.Dtr10	numeric	15 unique values 0 missing
nR10	numeric	3 unique values 0 missing

Show all 65 features

62 properties

NumberOfInstances

114

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.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.29

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

0.1

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

7.64

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.03

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.38

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

AutoCorrelation

-0.08

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

-0.56

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

Dimensionality

0.57

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.47

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.97

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

3.95

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

0.26

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.51

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.55

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

33.59

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.03

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

213.01

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

-0.06

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

98.46

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.02

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-0.76

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.54

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

5.45

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.64

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

111.16

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.05

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.32

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

Show all 62 properties