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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1995

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1995 (TID: 143), and it has 393 rows and 66 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.

68 features

pXC50 (target)	numeric	185 unique values 0 missing
molecule_id (row identifier)	nominal	393 unique values 0 missing
nBnz	numeric	6 unique values 0 missing
nCb.	numeric	13 unique values 0 missing
GATS2v	numeric	239 unique values 0 missing
P_VSA_MR_6	numeric	198 unique values 0 missing
piPC08	numeric	270 unique values 0 missing
Eta_FL_A	numeric	144 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
nCar	numeric	23 unique values 0 missing
piPC06	numeric	268 unique values 0 missing
piPC07	numeric	270 unique values 0 missing
NaaCH	numeric	18 unique values 0 missing
piPC09	numeric	277 unique values 0 missing
X4Av	numeric	68 unique values 0 missing
Eta_L_A	numeric	140 unique values 0 missing
piPC05	numeric	263 unique values 0 missing
Eta_betaP	numeric	54 unique values 0 missing
nCsp2	numeric	30 unique values 0 missing
JGI9	numeric	12 unique values 0 missing
CATS2D_09_NL	numeric	5 unique values 0 missing
ATSC3m	numeric	355 unique values 0 missing
PCD	numeric	258 unique values 0 missing
nAB	numeric	17 unique values 0 missing
ATSC4m	numeric	369 unique values 0 missing
DLS_04	numeric	9 unique values 0 missing
NaasC	numeric	12 unique values 0 missing
SaasC	numeric	336 unique values 0 missing
nCsp3	numeric	21 unique values 0 missing
P_VSA_LogP_5	numeric	168 unique values 0 missing
nR06	numeric	6 unique values 0 missing
ATSC2m	numeric	315 unique values 0 missing
C.	numeric	114 unique values 0 missing
NRS	numeric	6 unique values 0 missing
Eta_C_A	numeric	283 unique values 0 missing
X0A	numeric	59 unique values 0 missing
Ui	numeric	32 unique values 0 missing
C.008	numeric	4 unique values 0 missing
Eta_L	numeric	328 unique values 0 missing
piPC04	numeric	254 unique values 0 missing
H.050	numeric	6 unique values 0 missing
nHDon	numeric	6 unique values 0 missing
nCIR	numeric	9 unique values 0 missing
CATS2D_06_DD	numeric	3 unique values 0 missing
Mv	numeric	134 unique values 0 missing
D.Dtr06	numeric	249 unique values 0 missing
P_VSA_e_5	numeric	60 unique values 0 missing
Eta_FL	numeric	310 unique values 0 missing
X2Av	numeric	105 unique values 0 missing
SM04_EA.bo.	numeric	245 unique values 0 missing
GATS2p	numeric	240 unique values 0 missing
X3Av	numeric	88 unique values 0 missing
SpMin2_Bh.i.	numeric	148 unique values 0 missing
HNar	numeric	119 unique values 0 missing
TPSA.NO.	numeric	111 unique values 0 missing
CATS2D_03_DL	numeric	11 unique values 0 missing
GATS2i	numeric	241 unique values 0 missing
PHI	numeric	277 unique values 0 missing
nRCONR2	numeric	2 unique values 0 missing
O.060	numeric	5 unique values 0 missing
Eig03_AEA.bo.	numeric	199 unique values 0 missing
piPC03	numeric	214 unique values 0 missing
Eig03_EA.bo.	numeric	197 unique values 0 missing
SM13_AEA.ri.	numeric	197 unique values 0 missing
GATS1v	numeric	210 unique values 0 missing
TIE	numeric	371 unique values 0 missing
P_VSA_m_2	numeric	300 unique values 0 missing
CATS2D_04_DL	numeric	10 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

393

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.

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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.17

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.3

Second quartile (Median) of kurtosis 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

0.07

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.36

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

7.31

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-0.11

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.27

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.93

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

MaxKurtosisOfNumericAtts

11.6

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.01

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

270.47

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

0.05

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

98.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.77

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.1

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.47

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.68

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.46

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

162.59

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.6

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.32

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

1.01

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

0.06

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

17.58

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.34

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.28

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

Show all 62 properties