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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2425

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: CHEMBL2425 (TID: 10457), and it has 679 rows and 66 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.

68 features

pXC50 (target)	numeric	379 unique values 0 missing
molecule_id (row identifier)	nominal	679 unique values 0 missing
SRW09	numeric	22 unique values 0 missing
SRW07	numeric	11 unique values 0 missing
D.Dtr09	numeric	155 unique values 0 missing
nR09	numeric	4 unique values 0 missing
C.043	numeric	3 unique values 0 missing
D.Dtr05	numeric	170 unique values 0 missing
nR05	numeric	3 unique values 0 missing
SRW05	numeric	4 unique values 0 missing
SpMin1_Bh.p.	numeric	153 unique values 0 missing
D.Dtr10	numeric	250 unique values 0 missing
nR10	numeric	4 unique values 0 missing
NaaO	numeric	2 unique values 0 missing
nFuranes	numeric	2 unique values 0 missing
SaaO	numeric	63 unique values 0 missing
DECC	numeric	303 unique values 0 missing
SpMin2_Bh.m.	numeric	226 unique values 0 missing
nR06	numeric	5 unique values 0 missing
SpMin2_Bh.i.	numeric	196 unique values 0 missing
nPyridines	numeric	2 unique values 0 missing
SpMin2_Bh.e.	numeric	209 unique values 0 missing
ICR	numeric	254 unique values 0 missing
CATS2D_07_DL	numeric	10 unique values 0 missing
SpMin2_Bh.s.	numeric	244 unique values 0 missing
SpMin2_Bh.v.	numeric	177 unique values 0 missing
SpMin1_Bh.v.	numeric	178 unique values 0 missing
Eig01_AEA.bo.	numeric	141 unique values 0 missing
SpMax_AEA.bo.	numeric	141 unique values 0 missing
Eig03_EA.ri.	numeric	369 unique values 0 missing
Eig06_EA.ed.	numeric	302 unique values 0 missing
SM15_AEA.dm.	numeric	302 unique values 0 missing
SpMin1_Bh.i.	numeric	160 unique values 0 missing
CATS2D_07_PL	numeric	8 unique values 0 missing
CATS2D_04_PL	numeric	8 unique values 0 missing
D.Dtr06	numeric	449 unique values 0 missing
Eig06_EA	numeric	269 unique values 0 missing
SM14_AEA.bo.	numeric	269 unique values 0 missing
NaaNH	numeric	2 unique values 0 missing
SaaNH	numeric	93 unique values 0 missing
Eig06_EA.bo.	numeric	308 unique values 0 missing
SpMax5_Bh.i.	numeric	271 unique values 0 missing
Eig06_EA.ri.	numeric	346 unique values 0 missing
nArNR2	numeric	2 unique values 0 missing
Eig01_EA.bo.	numeric	116 unique values 0 missing
SM11_AEA.ri.	numeric	116 unique values 0 missing
SpDiam_EA.bo.	numeric	116 unique values 0 missing
SpMax_EA.bo.	numeric	116 unique values 0 missing
Chi1_EA.dm.	numeric	508 unique values 0 missing
P_VSA_LogP_4	numeric	74 unique values 0 missing
X3A	numeric	40 unique values 0 missing
JGI3	numeric	49 unique values 0 missing
ATSC6s	numeric	666 unique values 0 missing
SpMin1_Bh.e.	numeric	178 unique values 0 missing
X4A	numeric	29 unique values 0 missing
Eig01_EA	numeric	162 unique values 0 missing
SM09_AEA.bo.	numeric	162 unique values 0 missing
SpDiam_EA	numeric	162 unique values 0 missing
SpMax_EA	numeric	162 unique values 0 missing
IDE	numeric	335 unique values 0 missing
SpMin1_Bh.m.	numeric	205 unique values 0 missing
CATS2D_06_DA	numeric	6 unique values 0 missing
GATS6i	numeric	384 unique values 0 missing
SpMax1_Bh.s.	numeric	73 unique values 0 missing
Eig06_AEA.bo.	numeric	294 unique values 0 missing
SpMax1_Bh.m.	numeric	231 unique values 0 missing
SpMax1_Bh.e.	numeric	161 unique values 0 missing
GGI10	numeric	117 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

679

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

0.66

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

2.07

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

0.34

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

5.13

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.23

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

0.24

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.7

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.05

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

90.08

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

3.88

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

205.04

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.48

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.16

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.47

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

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.01

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

8.68

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.07

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.02

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

MaxStdDevOfNumericAtts

74.59

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.87

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

3.03

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.68

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

9.15

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.09

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

AutoCorrelation

-0.08

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