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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2850

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL2850 (TID: 11017), and it has 1211 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	208 unique values 0 missing
molecule_id (row identifier)	nominal	1211 unique values 0 missing
Eig08_EA.bo.	numeric	704 unique values 0 missing
NaasC	numeric	14 unique values 0 missing
SPI	numeric	1014 unique values 0 missing
Eig01_EA.bo.	numeric	492 unique values 0 missing
SM11_AEA.ri.	numeric	492 unique values 0 missing
SpDiam_EA.bo.	numeric	494 unique values 0 missing
SpMax_EA.bo.	numeric	492 unique values 0 missing
Depressant.80	numeric	2 unique values 0 missing
C.031	numeric	2 unique values 0 missing
MATS2p	numeric	389 unique values 0 missing
Eig07_EA.ed.	numeric	877 unique values 0 missing
SM02_AEA.ri.	numeric	877 unique values 0 missing
GATS2p	numeric	449 unique values 0 missing
GGI9	numeric	363 unique values 0 missing
Eig01_EA.ed.	numeric	711 unique values 0 missing
SM10_AEA.dm.	numeric	711 unique values 0 missing
SpMax_EA.ed.	numeric	711 unique values 0 missing
Eta_beta	numeric	165 unique values 0 missing
CMC.50	numeric	2 unique values 0 missing
ATS4m	numeric	762 unique values 0 missing
Eig08_AEA.ri.	numeric	724 unique values 0 missing
Eig06_AEA.bo.	numeric	665 unique values 0 missing
P_VSA_LogP_3	numeric	228 unique values 0 missing
Eig07_AEA.bo.	numeric	652 unique values 0 missing
Eig07_AEA.ed.	numeric	755 unique values 0 missing
C.035	numeric	3 unique values 0 missing
Eig07_AEA.dm.	numeric	762 unique values 0 missing
ATSC6p	numeric	1126 unique values 0 missing
piPC02	numeric	284 unique values 0 missing
SM02_EA.bo.	numeric	284 unique values 0 missing
SpMax7_Bh.m.	numeric	607 unique values 0 missing
ATSC7v	numeric	1140 unique values 0 missing
Eig15_EA.ed.	numeric	827 unique values 0 missing
SM10_AEA.ri.	numeric	827 unique values 0 missing
Eig08_EA.ed.	numeric	853 unique values 0 missing
SM03_AEA.ri.	numeric	853 unique values 0 missing
Infective.50	numeric	2 unique values 0 missing
IDDE	numeric	391 unique values 0 missing
Eig08_EA	numeric	639 unique values 0 missing
SM02_AEA.dm.	numeric	639 unique values 0 missing
Eig08_EA.ri.	numeric	730 unique values 0 missing
SpMin3_Bh.v.	numeric	452 unique values 0 missing
Eig06_EA	numeric	664 unique values 0 missing
SM14_AEA.bo.	numeric	664 unique values 0 missing
Eig15_EA	numeric	695 unique values 0 missing
SM09_AEA.dm.	numeric	695 unique values 0 missing
Eig15_EA.bo.	numeric	774 unique values 0 missing
Eig07_EA.bo.	numeric	709 unique values 0 missing
GGI8	numeric	440 unique values 0 missing
Eig15_EA.ri.	numeric	826 unique values 0 missing
ALOGP	numeric	998 unique values 0 missing
ALOGP2	numeric	1115 unique values 0 missing
GGI3	numeric	307 unique values 0 missing
Neoplastic.50	numeric	2 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
Eig06_EA.bo.	numeric	719 unique values 0 missing
NaaNH	numeric	3 unique values 0 missing
ATS8s	numeric	877 unique values 0 missing
Eig08_AEA.bo.	numeric	651 unique values 0 missing
GGI4	numeric	710 unique values 0 missing
Eig07_AEA.ri.	numeric	729 unique values 0 missing
Eig07_EA	numeric	640 unique values 0 missing
SM15_AEA.bo.	numeric	640 unique values 0 missing
ATS4p	numeric	772 unique values 0 missing
SpMax8_Bh.m.	numeric	616 unique values 0 missing
Eig06_AEA.ed.	numeric	770 unique values 0 missing
ATS3m	numeric	696 unique values 0 missing
ZM1MulPer	numeric	1169 unique values 0 missing
Eig08_AEA.ed.	numeric	748 unique values 0 missing
Eig06_EA.ed.	numeric	918 unique values 0 missing
SM15_AEA.dm.	numeric	918 unique values 0 missing
ATS5p	numeric	809 unique values 0 missing
MATS5m	numeric	431 unique values 0 missing
XMOD	numeric	1128 unique values 0 missing
X4sol	numeric	988 unique values 0 missing
Eig05_AEA.bo.	numeric	652 unique values 0 missing
CATS2D_01_DA	numeric	3 unique values 0 missing
SaaNH	numeric	292 unique values 0 missing
ATSC7p	numeric	1134 unique values 0 missing
GMTI	numeric	1030 unique values 0 missing
SpAD_EA.bo.	numeric	1067 unique values 0 missing
MATS2v	numeric	374 unique values 0 missing
Eig12_AEA.ed.	numeric	684 unique values 0 missing
SM14_EA.ed.	numeric	888 unique values 0 missing
Eig10_EA.ed.	numeric	815 unique values 0 missing
SM05_AEA.ri.	numeric	815 unique values 0 missing
Eig09_EA	numeric	652 unique values 0 missing
SM03_AEA.dm.	numeric	652 unique values 0 missing
Eig11_EA.ed.	numeric	774 unique values 0 missing
SM06_AEA.ri.	numeric	774 unique values 0 missing
IC2	numeric	717 unique values 0 missing
Eig15_AEA.bo.	numeric	694 unique values 0 missing
SpMax3_Bh.p.	numeric	523 unique values 0 missing
GATS5p	numeric	488 unique values 0 missing
SM15_EA.ed.	numeric	919 unique values 0 missing
SM07_AEA.bo.	numeric	666 unique values 0 missing
ZM2Per	numeric	1159 unique values 0 missing
nArNH2	numeric	3 unique values 0 missing
Eig09_EA.ri.	numeric	714 unique values 0 missing
GATS2v	numeric	394 unique values 0 missing
ZM2V	numeric	383 unique values 0 missing
SMTI	numeric	1033 unique values 0 missing
X4	numeric	991 unique values 0 missing
SM13_EA.ed.	numeric	896 unique values 0 missing
ATS1m	numeric	641 unique values 0 missing
Chi1_EA.ri.	numeric	1124 unique values 0 missing
CATS2D_04_DL	numeric	14 unique values 0 missing
SpMax5_Bh.m.	numeric	616 unique values 0 missing
Eta_alpha	numeric	637 unique values 0 missing
CATS2D_05_DL	numeric	19 unique values 0 missing
ATS5e	numeric	807 unique values 0 missing
ATSC6v	numeric	1137 unique values 0 missing
SpMin3_Bh.m.	numeric	478 unique values 0 missing
TIE	numeric	1188 unique values 0 missing
piID	numeric	954 unique values 0 missing
GATS7m	numeric	618 unique values 0 missing
Eig06_AEA.ri.	numeric	761 unique values 0 missing
MW	numeric	1008 unique values 0 missing
SpMin5_Bh.i.	numeric	543 unique values 0 missing
X2sol	numeric	989 unique values 0 missing
ON0	numeric	164 unique values 0 missing
Eig10_AEA.ed.	numeric	693 unique values 0 missing
SpAD_AEA.dm.	numeric	1130 unique values 0 missing
CSI	numeric	665 unique values 0 missing
SM09_EA.dm.	numeric	126 unique values 0 missing
SM08_EA.bo.	numeric	747 unique values 0 missing
SM07_EA.dm.	numeric	137 unique values 0 missing
IC5	numeric	623 unique values 0 missing
ZM2MulPer	numeric	1171 unique values 0 missing
X5	numeric	987 unique values 0 missing
CATS2D_06_AA	numeric	8 unique values 0 missing
ATS4v	numeric	759 unique values 0 missing
ATS3p	numeric	719 unique values 0 missing
ATS2m	numeric	670 unique values 0 missing
SpMax3_Bh.v.	numeric	529 unique values 0 missing
ZM1V	numeric	233 unique values 0 missing
Eig09_AEA.ri.	numeric	732 unique values 0 missing
MATS5v	numeric	415 unique values 0 missing
MAXDP	numeric	1013 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1211

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.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.32

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

2.35

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

169.23

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.85

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.35

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

AutoCorrelation

0.11

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

1.1

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

Dimensionality

0.12

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.11

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.43

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

112.78

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

-0.28

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.82

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.59

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

17.92

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.11

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

9957.05

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

3.38

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

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.54

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.08

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.18

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.1

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.52

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

7505.99

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.26

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.86

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

Show all 62 properties