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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2064

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: CHEMBL2064 (TID: 10227), and it has 15 rows and 117 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.

119 features

pXC50 (target)	numeric	15 unique values 0 missing
molecule_id (row identifier)	nominal	15 unique values 0 missing
BIC3	numeric	12 unique values 0 missing
C.016	numeric	2 unique values 0 missing
C.019	numeric	2 unique values 0 missing
CATS2D_02_PL	numeric	3 unique values 0 missing
D.Dtr05	numeric	2 unique values 0 missing
GATS6v	numeric	12 unique values 0 missing
JGI4	numeric	10 unique values 0 missing
MATS1v	numeric	12 unique values 0 missing
MATS3i	numeric	11 unique values 0 missing
MATS6p	numeric	12 unique values 0 missing
MATS6v	numeric	12 unique values 0 missing
Me	numeric	9 unique values 0 missing
nCp	numeric	4 unique values 0 missing
nCrs	numeric	3 unique values 0 missing
NdsCH	numeric	2 unique values 0 missing
nR05	numeric	2 unique values 0 missing
nR.Cs	numeric	2 unique values 0 missing
S3K	numeric	12 unique values 0 missing
SdsCH	numeric	2 unique values 0 missing
SpMAD_EA.ri.	numeric	12 unique values 0 missing
SRW05	numeric	2 unique values 0 missing
SRW07	numeric	2 unique values 0 missing
SRW09	numeric	2 unique values 0 missing
SsNH2	numeric	8 unique values 0 missing
X1A	numeric	11 unique values 0 missing
ATSC3m	numeric	12 unique values 0 missing
ATSC4m	numeric	12 unique values 0 missing
CIC3	numeric	12 unique values 0 missing
CIC4	numeric	12 unique values 0 missing
SpMin2_Bh.s.	numeric	12 unique values 0 missing
ATS1e	numeric	12 unique values 0 missing
ATS1i	numeric	12 unique values 0 missing
ATS2e	numeric	12 unique values 0 missing
ATS2i	numeric	12 unique values 0 missing
ATS3e	numeric	11 unique values 0 missing
ATS3i	numeric	12 unique values 0 missing
ATS3s	numeric	12 unique values 0 missing
ATS4e	numeric	12 unique values 0 missing
ATS4i	numeric	12 unique values 0 missing
ATS4s	numeric	12 unique values 0 missing
ATS7i	numeric	10 unique values 0 missing
ATS8e	numeric	9 unique values 0 missing
ATS8i	numeric	9 unique values 0 missing
ATS8p	numeric	9 unique values 0 missing
ATS8s	numeric	9 unique values 0 missing
ATS8v	numeric	9 unique values 0 missing
ATSC1i	numeric	12 unique values 0 missing
ATSC2i	numeric	12 unique values 0 missing
ATSC4v	numeric	12 unique values 0 missing
ATSC8v	numeric	9 unique values 0 missing
BIC4	numeric	12 unique values 0 missing
BIC5	numeric	12 unique values 0 missing
Chi0_EA.dm.	numeric	12 unique values 0 missing
Chi1_EA.bo.	numeric	12 unique values 0 missing
CIC5	numeric	12 unique values 0 missing
DECC	numeric	12 unique values 0 missing
Eig09_AEA.bo.	numeric	7 unique values 0 missing
Eig10_AEA.bo.	numeric	9 unique values 0 missing
Eta_C	numeric	12 unique values 0 missing
Eta_L	numeric	12 unique values 0 missing
IDE	numeric	12 unique values 0 missing
ISIZ	numeric	12 unique values 0 missing
LOC	numeric	12 unique values 0 missing
MSD	numeric	12 unique values 0 missing
nAT	numeric	12 unique values 0 missing
nBT	numeric	12 unique values 0 missing
ON0V	numeric	12 unique values 0 missing
PHI	numeric	12 unique values 0 missing
P_VSA_i_3	numeric	11 unique values 0 missing
Se	numeric	12 unique values 0 missing
Si	numeric	12 unique values 0 missing
SIC3	numeric	12 unique values 0 missing
SIC4	numeric	12 unique values 0 missing
SIC5	numeric	12 unique values 0 missing
SpMax1_Bh.p.	numeric	10 unique values 0 missing
SpMax4_Bh.e.	numeric	12 unique values 0 missing
SpMax4_Bh.i.	numeric	12 unique values 0 missing
SpMax6_Bh.e.	numeric	12 unique values 0 missing
SpMax6_Bh.i.	numeric	12 unique values 0 missing
SpMax6_Bh.p.	numeric	12 unique values 0 missing
SpMax6_Bh.v.	numeric	12 unique values 0 missing
SpMax8_Bh.i.	numeric	11 unique values 0 missing
SpMin1_Bh.s.	numeric	11 unique values 0 missing
SpMin4_Bh.p.	numeric	12 unique values 0 missing
SpMin4_Bh.v.	numeric	12 unique values 0 missing
SpMin5_Bh.e.	numeric	12 unique values 0 missing
SpMin5_Bh.v.	numeric	12 unique values 0 missing
SpMin6_Bh.e.	numeric	11 unique values 0 missing
SpMin6_Bh.i.	numeric	9 unique values 0 missing
SpMin6_Bh.p.	numeric	12 unique values 0 missing
SpMin6_Bh.v.	numeric	12 unique values 0 missing
SpMin8_Bh.m.	numeric	9 unique values 0 missing
SpMin8_Bh.p.	numeric	11 unique values 0 missing
SpMin8_Bh.v.	numeric	11 unique values 0 missing
TIC2	numeric	12 unique values 0 missing
CATS2D_02_NL	numeric	4 unique values 0 missing
Eig09_EA	numeric	6 unique values 0 missing
Eig09_EA.ed.	numeric	10 unique values 0 missing
Eig09_EA.ri.	numeric	8 unique values 0 missing
Eig10_AEA.dm.	numeric	10 unique values 0 missing
Eig10_EA	numeric	8 unique values 0 missing
Eig10_EA.bo.	numeric	10 unique values 0 missing
Eig10_EA.ed.	numeric	8 unique values 0 missing
Eig10_EA.ri.	numeric	8 unique values 0 missing
MATS6i	numeric	11 unique values 0 missing
RBN	numeric	8 unique values 0 missing
SdssC	numeric	8 unique values 0 missing
SM03_AEA.dm.	numeric	6 unique values 0 missing
SM04_AEA.dm.	numeric	8 unique values 0 missing
SM04_AEA.ri.	numeric	10 unique values 0 missing
SM05_AEA.ri.	numeric	8 unique values 0 missing
SpDiam_AEA.ri.	numeric	11 unique values 0 missing
SpMin1_Bh.m.	numeric	10 unique values 0 missing
SpMin1_Bh.p.	numeric	11 unique values 0 missing
SsssCH	numeric	10 unique values 0 missing
MATS1p	numeric	12 unique values 0 missing
SM02_EA.ed.	numeric	11 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

119

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

118

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanKurtosisOfNumericAtts

-0.36

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

9.08

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.02

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.38

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

AutoCorrelation

-0.84

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

-0.94

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

Dimensionality

7.93

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.42

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.29

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.

MeanStdDevOfNumericAtts

5.5

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

0.36

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.08

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.65

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

MaxKurtosisOfNumericAtts

7.96

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.46

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

291.09

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.41

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.16

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.34

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.62

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.84

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxSkewnessOfNumericAtts

1.75

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.98

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

148.77

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.33

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.21

Third quartile of 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

0.48

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.

Show all 62 properties