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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5067

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: CHEMBL5067 (TID: 20112), and it has 240 rows and 62 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.

64 features

pXC50 (target)	numeric	141 unique values 0 missing
molecule_id (row identifier)	nominal	240 unique values 0 missing
Eig06_EA.ri.	numeric	173 unique values 0 missing
C.024	numeric	18 unique values 0 missing
Eig07_EA.bo.	numeric	135 unique values 0 missing
SpMin2_Bh.e.	numeric	91 unique values 0 missing
nCar	numeric	20 unique values 0 missing
PCD	numeric	188 unique values 0 missing
PCR	numeric	146 unique values 0 missing
P_VSA_LogP_3	numeric	54 unique values 0 missing
Eig02_AEA.bo.	numeric	73 unique values 0 missing
nR06	numeric	7 unique values 0 missing
SpMin2_Bh.p.	numeric	103 unique values 0 missing
SpMin2_Bh.v.	numeric	99 unique values 0 missing
TRS	numeric	21 unique values 0 missing
Eig05_EA.ri.	numeric	171 unique values 0 missing
ALOGP	numeric	217 unique values 0 missing
ALOGP2	numeric	218 unique values 0 missing
piPC10	numeric	189 unique values 0 missing
Eig05_EA.ed.	numeric	135 unique values 0 missing
SM14_AEA.dm.	numeric	135 unique values 0 missing
Eig05_AEA.dm.	numeric	145 unique values 0 missing
Qindex	numeric	29 unique values 0 missing
piPC05	numeric	178 unique values 0 missing
ATS5p	numeric	216 unique values 0 missing
ATSC4p	numeric	230 unique values 0 missing
Eig05_AEA.ed.	numeric	119 unique values 0 missing
ATSC3v	numeric	223 unique values 0 missing
ATS4p	numeric	220 unique values 0 missing
piPC09	numeric	189 unique values 0 missing
Eig05_EA.bo.	numeric	108 unique values 0 missing
Eta_beta_A	numeric	143 unique values 0 missing
SM15_AEA.ri.	numeric	108 unique values 0 missing
SpMax2_Bh.v.	numeric	95 unique values 0 missing
Eig06_EA	numeric	138 unique values 0 missing
SM14_AEA.bo.	numeric	138 unique values 0 missing
MPC05	numeric	92 unique values 0 missing
MPC10	numeric	126 unique values 0 missing
nCIC	numeric	8 unique values 0 missing
ARR	numeric	84 unique values 0 missing
piPC07	numeric	181 unique values 0 missing
ATSC5p	numeric	234 unique values 0 missing
Eig08_AEA.ed.	numeric	138 unique values 0 missing
piPC06	numeric	183 unique values 0 missing
SpMin1_Bh.e.	numeric	75 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
ATSC5v	numeric	233 unique values 0 missing
nBnz	numeric	6 unique values 0 missing
X3v	numeric	235 unique values 0 missing
ATS5v	numeric	212 unique values 0 missing
X4v	numeric	229 unique values 0 missing
ATS2p	numeric	192 unique values 0 missing
MWC05	numeric	169 unique values 0 missing
Eig05_AEA.bo.	numeric	122 unique values 0 missing
SpMax2_Bh.p.	numeric	94 unique values 0 missing
SpMax7_Bh.m.	numeric	161 unique values 0 missing
CATS2D_01_LL	numeric	30 unique values 0 missing
Eig07_EA.ed.	numeric	168 unique values 0 missing
SM02_AEA.ri.	numeric	168 unique values 0 missing
SM12_AEA.ed.	numeric	168 unique values 0 missing
SM03_AEA.ed.	numeric	145 unique values 0 missing
SM04_EA	numeric	118 unique values 0 missing
ATS5i	numeric	216 unique values 0 missing
SM10_AEA.ed.	numeric	170 unique values 0 missing

Show all 64 features

62 properties

NumberOfInstances

240

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

1.08

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

Dimensionality

0.27

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.4

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

0.42

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

2.67

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.6

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

0.45

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.76

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.38

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

7.89

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

1.94

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

87.66

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.44

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.7

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.15

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.56

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

0.04

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.05

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.64

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.18

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.52

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

MaxStdDevOfNumericAtts

38.01

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.58

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

1.36

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.32

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

8.05

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.35

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

AutoCorrelation

0.42

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