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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2181

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: CHEMBL2181 (TID: 10613), and it has 247 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	73 unique values 0 missing
molecule_id (row identifier)	nominal	247 unique values 0 missing
X5Av	numeric	53 unique values 0 missing
nDB	numeric	4 unique values 0 missing
C.008	numeric	4 unique values 0 missing
JGI7	numeric	10 unique values 0 missing
X3Av	numeric	85 unique values 0 missing
Chi1_EA.dm.	numeric	183 unique values 0 missing
Chi0_EA.dm.	numeric	168 unique values 0 missing
MATS2i	numeric	140 unique values 0 missing
Eig09_EA.ri.	numeric	148 unique values 0 missing
NsCH3	numeric	7 unique values 0 missing
P_VSA_LogP_1	numeric	17 unique values 0 missing
SsCH3	numeric	149 unique values 0 missing
Eig02_EA.dm.	numeric	24 unique values 0 missing
PW5	numeric	45 unique values 0 missing
X4Av	numeric	66 unique values 0 missing
CATS2D_05_NL	numeric	4 unique values 0 missing
Eig08_EA.ri.	numeric	170 unique values 0 missing
C.016	numeric	3 unique values 0 missing
NdsCH	numeric	3 unique values 0 missing
nR.Cs	numeric	3 unique values 0 missing
DECC	numeric	123 unique values 0 missing
P_VSA_s_6	numeric	71 unique values 0 missing
Eig09_AEA.bo.	numeric	108 unique values 0 missing
JGI4	numeric	29 unique values 0 missing
SpMin3_Bh.m.	numeric	113 unique values 0 missing
MATS8m	numeric	158 unique values 0 missing
ATS5v	numeric	199 unique values 0 missing
TPSA.Tot.	numeric	76 unique values 0 missing
GGI5	numeric	116 unique values 0 missing
BLI	numeric	156 unique values 0 missing
X1Av	numeric	107 unique values 0 missing
P_VSA_i_1	numeric	10 unique values 0 missing
P_VSA_MR_8	numeric	9 unique values 0 missing
NsssN	numeric	3 unique values 0 missing
SsssN	numeric	86 unique values 0 missing
CATS2D_04_AL	numeric	17 unique values 0 missing
nCrs	numeric	8 unique values 0 missing
CATS2D_06_AA	numeric	5 unique values 0 missing
MATS8p	numeric	154 unique values 0 missing
nS	numeric	4 unique values 0 missing
GATS2v	numeric	159 unique values 0 missing
SpMin2_Bh.p.	numeric	124 unique values 0 missing
SdssC	numeric	199 unique values 0 missing
nHM	numeric	6 unique values 0 missing
P_VSA_m_4	numeric	19 unique values 0 missing
SpMin3_Bh.p.	numeric	119 unique values 0 missing
SpMin3_Bh.v.	numeric	129 unique values 0 missing
GGI6	numeric	107 unique values 0 missing
SssO	numeric	141 unique values 0 missing
SM12_EA.ri.	numeric	210 unique values 0 missing
CATS2D_06_AN	numeric	3 unique values 0 missing
P_VSA_MR_6	numeric	136 unique values 0 missing
MATS2p	numeric	147 unique values 0 missing
NssO	numeric	4 unique values 0 missing
Eig02_AEA.bo.	numeric	78 unique values 0 missing
SM14_EA.ri.	numeric	213 unique values 0 missing
SM15_EA.ri.	numeric	216 unique values 0 missing
X5A	numeric	27 unique values 0 missing
nArOR	numeric	4 unique values 0 missing
BIC3	numeric	93 unique values 0 missing
Eta_beta_A	numeric	137 unique values 0 missing
SpMAD_EA.bo.	numeric	109 unique values 0 missing

Show all 64 features

62 properties

NumberOfInstances

247

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

-0.46

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

Dimensionality

0.26

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

1.34

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

0.38

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

4.19

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.43

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

0.52

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.34

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.89

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

5.39

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

0.07

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

146.49

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

4.16

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.07

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

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.73

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.34

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.77

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.21

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

MaxStdDevOfNumericAtts

51.4

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.64

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

-0.06

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.04

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

9.27

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.08

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

AutoCorrelation

0.59

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