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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4036

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: CHEMBL4036 (TID: 12947), and it has 1287 rows and 139 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.

141 features

pXC50 (target)	numeric	160 unique values 0 missing
molecule_id (row identifier)	nominal	1287 unique values 0 missing
Eig01_AEA.ed.	numeric	569 unique values 0 missing
SpMax_AEA.ed.	numeric	569 unique values 0 missing
SpDiam_EA.ed.	numeric	833 unique values 0 missing
SpDiam_EA.ri.	numeric	506 unique values 0 missing
Eig01_EA	numeric	461 unique values 0 missing
SM09_AEA.bo.	numeric	461 unique values 0 missing
SpDiam_EA	numeric	461 unique values 0 missing
SpMax_EA	numeric	461 unique values 0 missing
Eig01_EA.ed.	numeric	760 unique values 0 missing
SM10_AEA.dm.	numeric	760 unique values 0 missing
SpMax_EA.ed.	numeric	760 unique values 0 missing
Eig01_AEA.ri.	numeric	481 unique values 0 missing
SpMax_AEA.ri.	numeric	481 unique values 0 missing
SpDiam_AEA.ri.	numeric	493 unique values 0 missing
Eig01_EA.ri.	numeric	501 unique values 0 missing
SpMax_EA.ri.	numeric	501 unique values 0 missing
SM15_EA.ed.	numeric	972 unique values 0 missing
P_VSA_MR_6	numeric	1058 unique values 0 missing
SpDiam_AEA.ed.	numeric	683 unique values 0 missing
SM14_EA.ed.	numeric	951 unique values 0 missing
SM13_EA.ed.	numeric	957 unique values 0 missing
SM12_EA.ed.	numeric	934 unique values 0 missing
SpDiam_AEA.bo.	numeric	542 unique values 0 missing
Eig01_AEA.bo.	numeric	453 unique values 0 missing
SpMax_AEA.bo.	numeric	453 unique values 0 missing
MAXDP	numeric	1072 unique values 0 missing
SpMax4_Bh.s.	numeric	686 unique values 0 missing
SM11_EA.ed.	numeric	937 unique values 0 missing
SM10_EA.ed.	numeric	923 unique values 0 missing
Cl.090	numeric	2 unique values 0 missing
SsssCH	numeric	318 unique values 0 missing
Eig01_EA.bo.	numeric	527 unique values 0 missing
SM11_AEA.ri.	numeric	527 unique values 0 missing
SpDiam_EA.bo.	numeric	530 unique values 0 missing
SpMax_EA.bo.	numeric	527 unique values 0 missing
Eig02_AEA.dm.	numeric	645 unique values 0 missing
CATS2D_07_DA	numeric	7 unique values 0 missing
SM09_EA.ed.	numeric	894 unique values 0 missing
NaasC	numeric	14 unique values 0 missing
GGI3	numeric	312 unique values 0 missing
Eig05_AEA.ed.	numeric	783 unique values 0 missing
SaaNH	numeric	317 unique values 0 missing
SM08_EA.ed.	numeric	917 unique values 0 missing
GGI5	numeric	529 unique values 0 missing
SM15_EA.ri.	numeric	990 unique values 0 missing
SM15_AEA.ed.	numeric	901 unique values 0 missing
SM14_EA.ri.	numeric	947 unique values 0 missing
SpMax2_Bh.s.	numeric	431 unique values 0 missing
SpMin1_Bh.s.	numeric	354 unique values 0 missing
GGI4	numeric	735 unique values 0 missing
nO	numeric	9 unique values 0 missing
MATS7i	numeric	480 unique values 0 missing
SpMAD_AEA.dm.	numeric	242 unique values 0 missing
piPC05	numeric	730 unique values 0 missing
DLS_cons	numeric	47 unique values 0 missing
SpMax3_Bh.p.	numeric	558 unique values 0 missing
Eig08_EA.bo.	numeric	735 unique values 0 missing
CATS2D_09_LL	numeric	24 unique values 0 missing
nArNHR	numeric	4 unique values 0 missing
SM13_EA.ri.	numeric	963 unique values 0 missing
SM07_EA.ed.	numeric	889 unique values 0 missing
MWC10	numeric	761 unique values 0 missing
CATS2D_07_AL	numeric	20 unique values 0 missing
piPC04	numeric	688 unique values 0 missing
TWC	numeric	751 unique values 0 missing
N.075	numeric	7 unique values 0 missing
NaaN	numeric	7 unique values 0 missing
ATS4m	numeric	797 unique values 0 missing
SM12_EA.ri.	numeric	947 unique values 0 missing
SM05_AEA.ed.	numeric	722 unique values 0 missing
SpMax5_Bh.s.	numeric	738 unique values 0 missing
MWC09	numeric	735 unique values 0 missing
SM08_EA.ri.	numeric	856 unique values 0 missing
CATS2D_04_AA	numeric	10 unique values 0 missing
NaaNH	numeric	4 unique values 0 missing
Eig04_AEA.ed.	numeric	756 unique values 0 missing
SM10_EA.ri.	numeric	894 unique values 0 missing
MWC08	numeric	717 unique values 0 missing
SRW10	numeric	708 unique values 0 missing
SM14_AEA.ed.	numeric	891 unique values 0 missing
SM04_EA.ed.	numeric	783 unique values 0 missing
SM11_EA.ri.	numeric	920 unique values 0 missing
SaaN	numeric	941 unique values 0 missing
piPC06	numeric	804 unique values 0 missing
SM09_EA.ri.	numeric	874 unique values 0 missing
SpMax1_Bh.s.	numeric	215 unique values 0 missing
GATS5p	numeric	518 unique values 0 missing
C.033	numeric	4 unique values 0 missing
SM06_EA.ed.	numeric	852 unique values 0 missing
Eta_F_A	numeric	502 unique values 0 missing
piPC09	numeric	900 unique values 0 missing
SM06_AEA.ed.	numeric	742 unique values 0 missing
SM06_EA.ri.	numeric	797 unique values 0 missing
SM02_EA.ed.	numeric	412 unique values 0 missing
nCsp2	numeric	27 unique values 0 missing
nArNH2	numeric	3 unique values 0 missing
MAXDN	numeric	944 unique values 0 missing
C.026	numeric	9 unique values 0 missing
ATS4s	numeric	801 unique values 0 missing
MWC07	numeric	735 unique values 0 missing
GATS1s	numeric	496 unique values 0 missing
SM08_AEA.ed.	numeric	786 unique values 0 missing
Eig02_EA.dm.	numeric	110 unique values 0 missing
GATS2v	numeric	391 unique values 0 missing
SpMax8_Bh.s.	numeric	807 unique values 0 missing
piPC08	numeric	884 unique values 0 missing
Eta_FL	numeric	1093 unique values 0 missing
SM05_EA.ri.	numeric	790 unique values 0 missing
SM04_AEA.ed.	numeric	700 unique values 0 missing
SM07_EA.ri.	numeric	848 unique values 0 missing
SpMax3_Bh.e.	numeric	518 unique values 0 missing
SM15_EA	numeric	908 unique values 0 missing
Eta_betaP	numeric	57 unique values 0 missing
Eig07_EA.bo.	numeric	751 unique values 0 missing
piPC07	numeric	853 unique values 0 missing
Eig11_AEA.bo.	numeric	735 unique values 0 missing
SM13_EA	numeric	885 unique values 0 missing
SM07_AEA.ed.	numeric	774 unique values 0 missing
SM14_EA	numeric	896 unique values 0 missing
ATSC6p	numeric	1201 unique values 0 missing
SM13_AEA.ed.	numeric	882 unique values 0 missing
SM03_AEA.ed.	numeric	603 unique values 0 missing
SM05_EA.ed.	numeric	824 unique values 0 missing
SM09_AEA.ed.	numeric	813 unique values 0 missing
Eig07_AEA.bo.	numeric	692 unique values 0 missing
Ui	numeric	32 unique values 0 missing
SpMax3_Bh.i.	numeric	502 unique values 0 missing
SM12_EA	numeric	889 unique values 0 missing
SM11_EA	numeric	849 unique values 0 missing
CATS2D_05_DL	numeric	18 unique values 0 missing
SM10_AEA.ed.	numeric	819 unique values 0 missing
SM11_AEA.ed.	numeric	850 unique values 0 missing
P_VSA_LogP_3	numeric	235 unique values 0 missing
Eig04_AEA.bo.	numeric	655 unique values 0 missing
Eig07_AEA.dm.	numeric	796 unique values 0 missing
SpMax7_Bh.v.	numeric	642 unique values 0 missing
O.	numeric	104 unique values 0 missing
SM10_EA	numeric	827 unique values 0 missing
CATS2D_05_LL	numeric	26 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1287

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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

-1.52

Minimum kurtosis among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

37.96

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

Minimum of means among attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.67

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

97.73

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfNumericFeatures

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.51

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.

PercentageOfSymbolicFeatures

0.71

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.

MinSkewnessOfNumericAtts

-3.6

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.27

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

5.01

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

0.75

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.9

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

MaxStdDevOfNumericAtts

38.97

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.14

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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

1.99

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1SkewnessOfNumericAtts

-0.45

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

9.61

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.31

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

AutoCorrelation

0.18

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.

Quartile2KurtosisOfNumericAtts

1.17

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

Dimensionality

0.11

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

5.92

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

-0.07

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

1.31

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.33