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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL208

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: CHEMBL208 (TID: 36), and it has 1731 rows and 137 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.

139 features

pXC50 (target)	numeric	858 unique values 0 missing
molecule_id (row identifier)	nominal	1731 unique values 0 missing
CATS2D_06_LL	numeric	58 unique values 0 missing
CATS2D_04_LL	numeric	66 unique values 0 missing
CATS2D_03_LL	numeric	58 unique values 0 missing
X4v	numeric	1378 unique values 0 missing
X5v	numeric	1291 unique values 0 missing
MPC10	numeric	430 unique values 0 missing
ATS4p	numeric	866 unique values 0 missing
ATSC7v	numeric	1580 unique values 0 missing
CIC0	numeric	763 unique values 0 missing
ATS6p	numeric	1019 unique values 0 missing
ATS2p	numeric	726 unique values 0 missing
C.017	numeric	5 unique values 0 missing
nR.Ct	numeric	5 unique values 0 missing
X3v	numeric	1420 unique values 0 missing
ATS5p	numeric	953 unique values 0 missing
ATS3p	numeric	799 unique values 0 missing
MWC10	numeric	803 unique values 0 missing
P_VSA_LogP_7	numeric	111 unique values 0 missing
ATSC6v	numeric	1598 unique values 0 missing
MWC08	numeric	749 unique values 0 missing
TWC	numeric	783 unique values 0 missing
MWC09	numeric	787 unique values 0 missing
SpMin8_Bh.m.	numeric	574 unique values 0 missing
ATS7p	numeric	1078 unique values 0 missing
X1MulPer	numeric	1279 unique values 0 missing
Eig06_AEA.ed.	numeric	743 unique values 0 missing
CATS2D_02_LL	numeric	51 unique values 0 missing
MWC07	numeric	735 unique values 0 missing
ATS5v	numeric	935 unique values 0 missing
X1Per	numeric	1268 unique values 0 missing
CATS2D_01_LL	numeric	39 unique values 0 missing
X1Kup	numeric	1368 unique values 0 missing
ON1V	numeric	1047 unique values 0 missing
SpMin6_Bh.m.	numeric	549 unique values 0 missing
SpMax8_Bh.p.	numeric	541 unique values 0 missing
nBT	numeric	85 unique values 0 missing
ATSC8p	numeric	1567 unique values 0 missing
ATS3i	numeric	808 unique values 0 missing
ATS4v	numeric	871 unique values 0 missing
SRW10	numeric	713 unique values 0 missing
TIC3	numeric	965 unique values 0 missing
nC	numeric	37 unique values 0 missing
ATS2v	numeric	715 unique values 0 missing
nCrt	numeric	9 unique values 0 missing
SM04_EA.ri.	numeric	818 unique values 0 missing
MPC06	numeric	228 unique values 0 missing
MPC05	numeric	176 unique values 0 missing
ATS1i	numeric	701 unique values 0 missing
ATS3v	numeric	787 unique values 0 missing
ATS1v	numeric	671 unique values 0 missing
ATS3e	numeric	803 unique values 0 missing
ATS8e	numeric	1102 unique values 0 missing
SpMin7_Bh.i.	numeric	516 unique values 0 missing
Psi_i_1	numeric	1440 unique values 0 missing
SpMin6_Bh.e.	numeric	551 unique values 0 missing
ATSC8v	numeric	1578 unique values 0 missing
nCt	numeric	9 unique values 0 missing
nCrs	numeric	14 unique values 0 missing
ATS1p	numeric	682 unique values 0 missing
IC3	numeric	709 unique values 0 missing
ATS1e	numeric	686 unique values 0 missing
TIC4	numeric	837 unique values 0 missing
TIC5	numeric	820 unique values 0 missing
nRCO	numeric	4 unique values 0 missing
SM11_EA.ri.	numeric	1137 unique values 0 missing
SM12_EA.ri.	numeric	1146 unique values 0 missing
SpMax8_Bh.v.	numeric	543 unique values 0 missing
SpMin5_Bh.v.	numeric	514 unique values 0 missing
Eig06_EA.ed.	numeric	943 unique values 0 missing
SM15_AEA.dm.	numeric	943 unique values 0 missing
SpMin5_Bh.m.	numeric	515 unique values 0 missing
SM14_EA.ri.	numeric	1166 unique values 0 missing
SM15_EA.ri.	numeric	1177 unique values 0 missing
MWC06	numeric	692 unique values 0 missing
SM02_EA.ri.	numeric	685 unique values 0 missing
Se	numeric	1157 unique values 0 missing
X5	numeric	1072 unique values 0 missing
Sv	numeric	1178 unique values 0 missing
Pol	numeric	78 unique values 0 missing
SpMaxA_EA.bo.	numeric	150 unique values 0 missing
Sp	numeric	1086 unique values 0 missing
SM13_EA.ri.	numeric	1158 unique values 0 missing
Chi1_EA.bo.	numeric	1179 unique values 0 missing
CATS2D_09_AL	numeric	24 unique values 0 missing
SpMin5_Bh.p.	numeric	516 unique values 0 missing
Psi_i_0	numeric	1318 unique values 0 missing
X3	numeric	1091 unique values 0 missing
SIC0	numeric	200 unique values 0 missing
SpMax7_Bh.p.	numeric	535 unique values 0 missing
MPC03	numeric	84 unique values 0 missing
NsssCH	numeric	11 unique values 0 missing
SpMin5_Bh.e.	numeric	560 unique values 0 missing
DLS_02	numeric	7 unique values 0 missing
X1v	numeric	1377 unique values 0 missing
MWC05	numeric	669 unique values 0 missing
X3sol	numeric	1095 unique values 0 missing
ATS8v	numeric	1138 unique values 0 missing
SM02_EA.ed.	numeric	486 unique values 0 missing
AMR	numeric	1431 unique values 0 missing
Chi0_EA.bo.	numeric	1141 unique values 0 missing
X4	numeric	1088 unique values 0 missing
MPC04	numeric	124 unique values 0 missing
IC4	numeric	644 unique values 0 missing
SpAD_EA.ri.	numeric	1559 unique values 0 missing
X5sol	numeric	1088 unique values 0 missing
VvdwMG	numeric	1112 unique values 0 missing
Vx	numeric	1112 unique values 0 missing
SpMin5_Bh.i.	numeric	584 unique values 0 missing
IC5	numeric	628 unique values 0 missing
C.038	numeric	4 unique values 0 missing
SRW08	numeric	670 unique values 0 missing
Eig10_EA.ri.	numeric	884 unique values 0 missing
MWC03	numeric	204 unique values 0 missing
ZM2	numeric	204 unique values 0 missing
BIC0	numeric	182 unique values 0 missing
SpMax7_Bh.i.	numeric	553 unique values 0 missing
MWC04	numeric	416 unique values 0 missing
Eig06_EA.ri.	numeric	815 unique values 0 missing
SRW06	numeric	460 unique values 0 missing
X1Mad	numeric	1374 unique values 0 missing
Eig14_AEA.ed.	numeric	685 unique values 0 missing
SM03_EA.ri.	numeric	582 unique values 0 missing
SpMin6_Bh.i.	numeric	554 unique values 0 missing
X1sol	numeric	996 unique values 0 missing
SpMax6_Bh.p.	numeric	576 unique values 0 missing
SpAD_EA.ed.	numeric	1163 unique values 0 missing
SpMin1_Bh.m.	numeric	206 unique values 0 missing
SM03_AEA.ed.	numeric	640 unique values 0 missing
X0v	numeric	1290 unique values 0 missing
X4sol	numeric	1096 unique values 0 missing
SNar	numeric	182 unique values 0 missing
Xt	numeric	114 unique values 0 missing
RDSQ	numeric	1170 unique values 0 missing
SsssCH	numeric	704 unique values 0 missing
ATSC3i	numeric	989 unique values 0 missing
SpMax7_Bh.e.	numeric	559 unique values 0 missing
Eig07_EA.ri.	numeric	787 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1731

Number of instances (rows) of the dataset.

NumberOfFeatures

139

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

138

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

0.08

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.08

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

1.2

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.07

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

7.54

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

0.87

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.59

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.54

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

MaxKurtosisOfNumericAtts

21.43

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

469.93

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

9.03

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

99.28

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.92

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.79

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.79

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

2.2

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

117.48

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.41

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.06

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

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

4.54

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

24.65

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.31

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.05

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.

Show all 62 properties