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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3314

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3314 (TID: 10081), and it has 248 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	163 unique values 0 missing
molecule_id (row identifier)	nominal	248 unique values 0 missing
Eig15_AEA.bo.	numeric	133 unique values 0 missing
Eig15_EA.bo.	numeric	140 unique values 0 missing
Eig07_AEA.bo.	numeric	177 unique values 0 missing
Eig05_EA.bo.	numeric	169 unique values 0 missing
SM15_AEA.ri.	numeric	169 unique values 0 missing
Rperim	numeric	30 unique values 0 missing
Vindex	numeric	124 unique values 0 missing
Xindex	numeric	137 unique values 0 missing
Eta_beta	numeric	114 unique values 0 missing
Eig04_EA.bo.	numeric	165 unique values 0 missing
SM14_AEA.ri.	numeric	165 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
D.Dtr06	numeric	191 unique values 0 missing
Eig12_AEA.bo.	numeric	132 unique values 0 missing
SpMax3_Bh.i.	numeric	135 unique values 0 missing
piPC02	numeric	112 unique values 0 missing
SM02_EA.bo.	numeric	112 unique values 0 missing
X5	numeric	196 unique values 0 missing
TRS	numeric	28 unique values 0 missing
SpMax2_Bh.e.	numeric	95 unique values 0 missing
SpMin3_Bh.i.	numeric	147 unique values 0 missing
CATS2D_07_AL	numeric	31 unique values 0 missing
Eig12_EA.bo.	numeric	155 unique values 0 missing
SpMax3_Bh.e.	numeric	148 unique values 0 missing
SpMax2_Bh.i.	numeric	93 unique values 0 missing
Eig15_EA.ri.	numeric	161 unique values 0 missing
nR06	numeric	7 unique values 0 missing
Eig13_AEA.bo.	numeric	138 unique values 0 missing
Eig07_EA.bo.	numeric	174 unique values 0 missing
SpMax3_Bh.p.	numeric	148 unique values 0 missing
Yindex	numeric	164 unique values 0 missing
SpMin3_Bh.e.	numeric	152 unique values 0 missing
piPC03	numeric	149 unique values 0 missing
Eig15_AEA.ri.	numeric	144 unique values 0 missing
piPC01	numeric	67 unique values 0 missing
SCBO	numeric	67 unique values 0 missing
Eig15_EA	numeric	128 unique values 0 missing
SM09_AEA.dm.	numeric	128 unique values 0 missing
X5sol	numeric	208 unique values 0 missing
SpMin3_Bh.p.	numeric	149 unique values 0 missing
SpAD_EA.bo.	numeric	200 unique values 0 missing
Eig11_AEA.bo.	numeric	140 unique values 0 missing
Eig13_AEA.ri.	numeric	167 unique values 0 missing
Eig13_EA	numeric	142 unique values 0 missing
Eig13_EA.ri.	numeric	174 unique values 0 missing
SM07_AEA.dm.	numeric	142 unique values 0 missing
SNar	numeric	120 unique values 0 missing
Xt	numeric	100 unique values 0 missing
Eig14_AEA.bo.	numeric	130 unique values 0 missing
Eig06_EA.bo.	numeric	166 unique values 0 missing
IC4	numeric	188 unique values 0 missing
D.Dtr09	numeric	33 unique values 0 missing
Eig12_EA	numeric	134 unique values 0 missing
SM06_AEA.dm.	numeric	134 unique values 0 missing
IDDE	numeric	149 unique values 0 missing
SM04_AEA.bo.	numeric	171 unique values 0 missing
Eig13_EA.bo.	numeric	167 unique values 0 missing
Wap	numeric	173 unique values 0 missing
SM02_AEA.bo.	numeric	140 unique values 0 missing
X3	numeric	196 unique values 0 missing
MPC05	numeric	111 unique values 0 missing
TPC	numeric	155 unique values 0 missing
SpMaxA_AEA.ri.	numeric	99 unique values 0 missing
Eig06_AEA.bo.	numeric	154 unique values 0 missing
Eig13_EA.ed.	numeric	157 unique values 0 missing
SM08_AEA.ri.	numeric	157 unique values 0 missing
GGI7	numeric	161 unique values 0 missing
X1Mad	numeric	222 unique values 0 missing

Show all 70 features

62 properties

NumberOfInstances

248

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.

MeanStdDevOfNumericAtts

525.77

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

-0.16

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.37

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.87

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-0.06

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

29.5

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

7.59

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

25108.75

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.57

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.28

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-4.89

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.43

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

0.87

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.3

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.28

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.32

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

MaxStdDevOfNumericAtts

35816.33

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.79

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

4.28

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

374.34

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.96

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.37

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

AutoCorrelation

-0.2

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

1.69

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

Dimensionality

0.28

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.28

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.05

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.

Show all 62 properties