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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3728

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: CHEMBL3728 (TID: 12879), and it has 267 rows and 67 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.

69 features

pXC50 (target)	numeric	38 unique values 0 missing
molecule_id (row identifier)	nominal	267 unique values 0 missing
nIsoxazoles	numeric	2 unique values 0 missing
GATS1s	numeric	184 unique values 0 missing
MATS1s	numeric	141 unique values 0 missing
D.Dtr09	numeric	40 unique values 0 missing
SpMin5_Bh.s.	numeric	178 unique values 0 missing
Yindex	numeric	189 unique values 0 missing
GATS5i	numeric	209 unique values 0 missing
NssCH2	numeric	10 unique values 0 missing
nCrt	numeric	4 unique values 0 missing
SsF	numeric	44 unique values 0 missing
Vindex	numeric	126 unique values 0 missing
C.003	numeric	4 unique values 0 missing
nCt	numeric	4 unique values 0 missing
SssCH2	numeric	159 unique values 0 missing
Xindex	numeric	156 unique values 0 missing
Eta_betaP_A	numeric	128 unique values 0 missing
F.084	numeric	3 unique values 0 missing
nCsp3	numeric	14 unique values 0 missing
H.052	numeric	6 unique values 0 missing
ATS3i	numeric	219 unique values 0 missing
nCconj	numeric	8 unique values 0 missing
nF	numeric	4 unique values 0 missing
NsF	numeric	4 unique values 0 missing
P_VSA_e_6	numeric	4 unique values 0 missing
SpMax1_Bh.s.	numeric	43 unique values 0 missing
ICR	numeric	184 unique values 0 missing
SpMin4_Bh.v.	numeric	190 unique values 0 missing
SpMin4_Bh.s.	numeric	194 unique values 0 missing
nRCONR2	numeric	3 unique values 0 missing
SpMin4_Bh.p.	numeric	192 unique values 0 missing
ATS3e	numeric	227 unique values 0 missing
ATSC3i	numeric	231 unique values 0 missing
CSI	numeric	214 unique values 0 missing
Eta_L_A	numeric	88 unique values 0 missing
ATSC1i	numeric	201 unique values 0 missing
SpMin3_Bh.e.	numeric	183 unique values 0 missing
SpMin3_Bh.i.	numeric	176 unique values 0 missing
Eta_L	numeric	254 unique values 0 missing
Eig01_EA.bo.	numeric	157 unique values 0 missing
SM11_AEA.ri.	numeric	157 unique values 0 missing
SpDiam_EA.bo.	numeric	157 unique values 0 missing
SpMax_EA.bo.	numeric	157 unique values 0 missing
ECC	numeric	180 unique values 0 missing
P_VSA_LogP_6	numeric	56 unique values 0 missing
SpMin1_Bh.s.	numeric	163 unique values 0 missing
SpMin3_Bh.m.	numeric	184 unique values 0 missing
GATS6s	numeric	234 unique values 0 missing
AECC	numeric	223 unique values 0 missing
SpDiam_EA.ri.	numeric	159 unique values 0 missing
ATSC3v	numeric	257 unique values 0 missing
ATSC2i	numeric	205 unique values 0 missing
HVcpx	numeric	208 unique values 0 missing
D.Dtr06	numeric	242 unique values 0 missing
Eta_betaS_A	numeric	79 unique values 0 missing
Eig01_EA.ri.	numeric	158 unique values 0 missing
SpMax_EA.ri.	numeric	158 unique values 0 missing
ATSC5v	numeric	265 unique values 0 missing
Eta_FL_A	numeric	93 unique values 0 missing
ON1V	numeric	223 unique values 0 missing
SaaO	numeric	59 unique values 0 missing
SpMin3_Bh.v.	numeric	181 unique values 0 missing
Eta_beta_A	numeric	153 unique values 0 missing
ATSC4v	numeric	266 unique values 0 missing
ATSC6v	numeric	263 unique values 0 missing
Chi1_EA.bo.	numeric	242 unique values 0 missing
GATS3i	numeric	193 unique values 0 missing
ATS4i	numeric	234 unique values 0 missing

Show all 69 features

62 properties

NumberOfInstances

267

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

0.71

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

1.68

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

0.67

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

9.08

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.32

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

0.32

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.83

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.09

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

22.24

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

4.25

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

682.42

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.55

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.71

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.89

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.45

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

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.63

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.73

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.03

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.09

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

MaxStdDevOfNumericAtts

255.94

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.65

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

2.7

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.31

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

21.23

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.15

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

AutoCorrelation

0.91

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