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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL318

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: CHEMBL318 (TID: 12512), and it has 2866 rows and 143 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.

145 features

pXC50 (target)	numeric	1345 unique values 0 missing
molecule_id (row identifier)	nominal	2866 unique values 0 missing
C.043	numeric	4 unique values 0 missing
Hy	numeric	754 unique values 0 missing
CATS2D_02_DA	numeric	10 unique values 0 missing
SAdon	numeric	123 unique values 0 missing
SaaNH	numeric	368 unique values 0 missing
nCIR	numeric	16 unique values 0 missing
Eig01_EA.bo.	numeric	478 unique values 0 missing
SM11_AEA.ri.	numeric	478 unique values 0 missing
SpMax_EA.bo.	numeric	478 unique values 0 missing
Eig01_EA.ed.	numeric	728 unique values 0 missing
SM10_AEA.dm.	numeric	728 unique values 0 missing
SpMax_EA.ed.	numeric	728 unique values 0 missing
SpDiam_EA.ed.	numeric	846 unique values 0 missing
SpDiam_EA.bo.	numeric	528 unique values 0 missing
Eig01_AEA.ed.	numeric	460 unique values 0 missing
SpMax_AEA.ed.	numeric	460 unique values 0 missing
N.073	numeric	4 unique values 0 missing
SRW09	numeric	159 unique values 0 missing
Eig01_EA	numeric	372 unique values 0 missing
SM09_AEA.bo.	numeric	372 unique values 0 missing
SpDiam_EA	numeric	372 unique values 0 missing
SpMax_EA	numeric	372 unique values 0 missing
CATS2D_03_DA	numeric	10 unique values 0 missing
N.	numeric	180 unique values 0 missing
ATS8m	numeric	1519 unique values 0 missing
GGI8	numeric	518 unique values 0 missing
P_VSA_e_3	numeric	275 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
Eig01_AEA.ri.	numeric	401 unique values 0 missing
SpMax_AEA.ri.	numeric	401 unique values 0 missing
CATS2D_03_DL	numeric	11 unique values 0 missing
Eig01_AEA.bo.	numeric	351 unique values 0 missing
SpMax_AEA.bo.	numeric	351 unique values 0 missing
NaaNH	numeric	3 unique values 0 missing
SM15_EA.ed.	numeric	1118 unique values 0 missing
C.028	numeric	4 unique values 0 missing
C.044	numeric	3 unique values 0 missing
nR09	numeric	4 unique values 0 missing
n135.Triazines	numeric	2 unique values 0 missing
JGI9	numeric	22 unique values 0 missing
SM14_EA.ed.	numeric	1122 unique values 0 missing
P_VSA_i_4	numeric	325 unique values 0 missing
Eig01_EA.ri.	numeric	439 unique values 0 missing
SpMax_EA.ri.	numeric	439 unique values 0 missing
P_VSA_s_5	numeric	62 unique values 0 missing
CATS2D_03_AP	numeric	4 unique values 0 missing
Eig10_AEA.ed.	numeric	1042 unique values 0 missing
Psi_i_t	numeric	13 unique values 0 missing
SaaO	numeric	198 unique values 0 missing
nCIC	numeric	10 unique values 0 missing
TRS	numeric	32 unique values 0 missing
Eig04_AEA.ed.	numeric	846 unique values 0 missing
CATS2D_07_AP	numeric	4 unique values 0 missing
Eig04_EA	numeric	761 unique values 0 missing
SM12_AEA.bo.	numeric	761 unique values 0 missing
JGI10	numeric	19 unique values 0 missing
SAacc	numeric	724 unique values 0 missing
NaaO	numeric	4 unique values 0 missing
SaaN	numeric	1769 unique values 0 missing
nArNH2	numeric	3 unique values 0 missing
nFuranes	numeric	4 unique values 0 missing
IC2	numeric	1194 unique values 0 missing
CATS2D_09_DA	numeric	9 unique values 0 missing
CATS2D_06_AP	numeric	4 unique values 0 missing
SpDiam_EA.ri.	numeric	495 unique values 0 missing
Eig04_AEA.ri.	numeric	836 unique values 0 missing
CATS2D_04_DL	numeric	12 unique values 0 missing
piPC09	numeric	1339 unique values 0 missing
N.069	numeric	3 unique values 0 missing
nR05	numeric	5 unique values 0 missing
TPSA.NO.	numeric	677 unique values 0 missing
N.068	numeric	3 unique values 0 missing
H.048	numeric	5 unique values 0 missing
TPSA.Tot.	numeric	733 unique values 0 missing
CATS2D_07_DL	numeric	11 unique values 0 missing
SRW05	numeric	13 unique values 0 missing
GATS6v	numeric	578 unique values 0 missing
Eig11_AEA.ed.	numeric	1044 unique values 0 missing
Eig02_AEA.ed.	numeric	695 unique values 0 missing
SM12_EA.ed.	numeric	1122 unique values 0 missing
D.Dtr05	numeric	1822 unique values 0 missing
SpMax4_Bh.s.	numeric	799 unique values 0 missing
SM06_EA.dm.	numeric	563 unique values 0 missing
LLS_01	numeric	7 unique values 0 missing
C.019	numeric	3 unique values 0 missing
C.017	numeric	5 unique values 0 missing
nR.Ct	numeric	5 unique values 0 missing
Eig15_EA.dm.	numeric	35 unique values 0 missing
GATS8i	numeric	597 unique values 0 missing
SM11_EA.ed.	numeric	1121 unique values 0 missing
SM05_EA	numeric	132 unique values 0 missing
SRW07	numeric	50 unique values 0 missing
CATS2D_06_PL	numeric	6 unique values 0 missing
Eig05_EA.bo.	numeric	994 unique values 0 missing
SM15_AEA.ri.	numeric	994 unique values 0 missing
nN	numeric	14 unique values 0 missing
CATS2D_04_DA	numeric	9 unique values 0 missing
SpMax1_Bh.i.	numeric	269 unique values 0 missing
Rperim	numeric	30 unique values 0 missing
SpMax4_Bh.m.	numeric	801 unique values 0 missing
Eig03_EA.bo.	numeric	811 unique values 0 missing
SM13_AEA.ri.	numeric	811 unique values 0 missing
C.038	numeric	3 unique values 0 missing
nAB	numeric	26 unique values 0 missing
piPC07	numeric	1203 unique values 0 missing
Eig05_AEA.bo.	numeric	880 unique values 0 missing
Eig03_EA.ed.	numeric	1173 unique values 0 missing
SM12_AEA.dm.	numeric	1173 unique values 0 missing
D.Dtr09	numeric	1766 unique values 0 missing
P_VSA_LogP_4	numeric	444 unique values 0 missing
CATS2D_03_AA	numeric	10 unique values 0 missing
ZM1Mad	numeric	2203 unique values 0 missing
CATS2D_07_PL	numeric	6 unique values 0 missing
Eig10_AEA.dm.	numeric	1144 unique values 0 missing
SM07_EA.dm.	numeric	262 unique values 0 missing
SM04_EA.dm.	numeric	599 unique values 0 missing
X4sol	numeric	1832 unique values 0 missing
N.071	numeric	3 unique values 0 missing
nTriazoles	numeric	3 unique values 0 missing
SpMin5_Bh.v.	numeric	652 unique values 0 missing
Eig15_EA.ed.	numeric	1362 unique values 0 missing
SM10_AEA.ri.	numeric	1362 unique values 0 missing
nHet	numeric	21 unique values 0 missing
CATS2D_00_DD	numeric	3 unique values 0 missing
CATS2D_00_DP	numeric	3 unique values 0 missing
CATS2D_00_PP	numeric	3 unique values 0 missing
NsNH2	numeric	3 unique values 0 missing
SpMax2_Bh.m.	numeric	555 unique values 0 missing
Yindex	numeric	782 unique values 0 missing
NssNH	numeric	7 unique values 0 missing
NaaN	numeric	8 unique values 0 missing
SpMAD_EA.dm.	numeric	511 unique values 0 missing
Eig03_AEA.ed.	numeric	728 unique values 0 missing
SpDiam_AEA.ri.	numeric	439 unique values 0 missing
GATS1i	numeric	861 unique values 0 missing
SpDiam_AEA.dm.	numeric	681 unique values 0 missing
SM15_EA.dm.	numeric	239 unique values 0 missing
SM09_EA.dm.	numeric	255 unique values 0 missing
SM05_EA.dm.	numeric	245 unique values 0 missing
NaaaC	numeric	6 unique values 0 missing
C.032	numeric	3 unique values 0 missing
N.075	numeric	8 unique values 0 missing
SM13_EA.dm.	numeric	239 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2866

Number of instances (rows) of the dataset.

NumberOfFeatures

145

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

144

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

259.22

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.81

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

7.5

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

180.49

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.

Quartile3MeansOfNumericAtts

6.41

Third quartile of means 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

99.31

Percentage of numeric 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.

MinSkewnessOfNumericAtts

-10.4

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.69

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

1.25

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

12.67

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.

Quartile3StdDevOfNumericAtts

1.47

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

MaxStdDevOfNumericAtts

74.43

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.45

First quartile of kurtosis 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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.64

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

7.85

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

11.6

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.31

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.14

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.27

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

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

0.05

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.28

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

0.66

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.27

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

4.58

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation