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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2963

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: CHEMBL2963 (TID: 11043), and it has 35 rows and 244 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.

246 features

pXC50 (target)	numeric	23 unique values 0 missing
molecule_id (row identifier)	nominal	35 unique values 0 missing
MATS4i	numeric	32 unique values 0 missing
GGI2	numeric	14 unique values 0 missing
CATS2D_06_DL	numeric	9 unique values 0 missing
GATS5p	numeric	32 unique values 0 missing
MATS5p	numeric	32 unique values 0 missing
CATS2D_04_DA	numeric	4 unique values 0 missing
Eig03_EA.ri.	numeric	26 unique values 0 missing
X3Av	numeric	23 unique values 0 missing
nCconj	numeric	2 unique values 0 missing
X4Av	numeric	19 unique values 0 missing
Eig03_EA	numeric	29 unique values 0 missing
PCD	numeric	30 unique values 0 missing
PCR	numeric	26 unique values 0 missing
SM11_AEA.bo.	numeric	29 unique values 0 missing
ATSC4s	numeric	34 unique values 0 missing
piPC10	numeric	30 unique values 0 missing
SM06_EA	numeric	30 unique values 0 missing
SM06_EA.ri.	numeric	34 unique values 0 missing
CATS2D_04_AA	numeric	3 unique values 0 missing
GATS4i	numeric	29 unique values 0 missing
GATS5e	numeric	34 unique values 0 missing
piPC07	numeric	30 unique values 0 missing
SpMin1_Bh.s.	numeric	19 unique values 0 missing
nArCONHR	numeric	2 unique values 0 missing
X5Av	numeric	16 unique values 0 missing
ATSC2i	numeric	32 unique values 0 missing
ATSC4e	numeric	34 unique values 0 missing
C.008	numeric	3 unique values 0 missing
CATS2D_09_LL	numeric	11 unique values 0 missing
P_VSA_LogP_5	numeric	25 unique values 0 missing
P_VSA_s_6	numeric	26 unique values 0 missing
SM03_EA.dm.	numeric	15 unique values 0 missing
SM04_EA.dm.	numeric	26 unique values 0 missing
SM05_EA.dm.	numeric	16 unique values 0 missing
SM06_AEA.ed.	numeric	28 unique values 0 missing
SM06_EA.dm.	numeric	24 unique values 0 missing
SM07_EA.dm.	numeric	16 unique values 0 missing
SM08_EA.dm.	numeric	24 unique values 0 missing
SM09_EA.dm.	numeric	15 unique values 0 missing
SM10_EA.dm.	numeric	20 unique values 0 missing
SM11_EA.dm.	numeric	14 unique values 0 missing
SM12_EA.dm.	numeric	20 unique values 0 missing
SpMax4_Bh.s.	numeric	16 unique values 0 missing
CATS2D_04_DD	numeric	3 unique values 0 missing
MATS5s	numeric	33 unique values 0 missing
piPC06	numeric	30 unique values 0 missing
CATS2D_05_DL	numeric	8 unique values 0 missing
Eig03_AEA.ed.	numeric	25 unique values 0 missing
Eig03_EA.ed.	numeric	27 unique values 0 missing
MATS4e	numeric	31 unique values 0 missing
P_VSA_MR_7	numeric	10 unique values 0 missing
SM12_AEA.dm.	numeric	27 unique values 0 missing
CATS2D_08_DA	numeric	6 unique values 0 missing
GATS3v	numeric	29 unique values 0 missing
SM03_AEA.ed.	numeric	29 unique values 0 missing
SM04_AEA.ed.	numeric	29 unique values 0 missing
SM04_EA.ri.	numeric	33 unique values 0 missing
SM05_EA	numeric	26 unique values 0 missing
SM05_EA.ri.	numeric	31 unique values 0 missing
CATS2D_07_AL	numeric	9 unique values 0 missing
Eig12_EA.ed.	numeric	22 unique values 0 missing
Eig13_AEA.bo.	numeric	22 unique values 0 missing
SM07_AEA.ri.	numeric	22 unique values 0 missing
Eig03_AEA.ri.	numeric	29 unique values 0 missing
Eig13_AEA.ed.	numeric	21 unique values 0 missing
MATS4s	numeric	32 unique values 0 missing
CATS2D_05_AA	numeric	6 unique values 0 missing
SM03_EA.ri.	numeric	27 unique values 0 missing
TPC	numeric	30 unique values 0 missing
BLTA96	numeric	30 unique values 0 missing
BLTD48	numeric	30 unique values 0 missing
BLTF96	numeric	29 unique values 0 missing
MLOGP	numeric	30 unique values 0 missing
MLOGP2	numeric	30 unique values 0 missing
Eig14_AEA.bo.	numeric	22 unique values 0 missing
Eig14_AEA.ri.	numeric	27 unique values 0 missing
Eig14_EA.ri.	numeric	28 unique values 0 missing
SpAD_AEA.ri.	numeric	34 unique values 0 missing
CATS2D_02_AL	numeric	10 unique values 0 missing
piPC08	numeric	30 unique values 0 missing
C.028	numeric	3 unique values 0 missing
GATS7i	numeric	30 unique values 0 missing
piPC04	numeric	29 unique values 0 missing
piPC05	numeric	29 unique values 0 missing
Yindex	numeric	29 unique values 0 missing
Eig13_AEA.ri.	numeric	25 unique values 0 missing
Eig13_EA.ed.	numeric	23 unique values 0 missing
Eig13_EA.ri.	numeric	26 unique values 0 missing
SM08_AEA.ri.	numeric	23 unique values 0 missing
Eig09_AEA.dm.	numeric	29 unique values 0 missing
X2Av	numeric	27 unique values 0 missing
Eig03_AEA.bo.	numeric	27 unique values 0 missing
Eig10_AEA.ed.	numeric	25 unique values 0 missing
Eig11_AEA.ri.	numeric	28 unique values 0 missing
Eig11_EA	numeric	25 unique values 0 missing
Eig11_EA.ri.	numeric	25 unique values 0 missing
piID	numeric	30 unique values 0 missing
SM05_AEA.dm.	numeric	25 unique values 0 missing
Wap	numeric	30 unique values 0 missing
GATS4p	numeric	32 unique values 0 missing
SM02_EA.ed.	numeric	30 unique values 0 missing
Eig12_AEA.ed.	numeric	25 unique values 0 missing
MSD	numeric	30 unique values 0 missing
Vindex	numeric	26 unique values 0 missing
Xindex	numeric	26 unique values 0 missing
Chi1_EA.dm.	numeric	34 unique values 0 missing
BLI	numeric	31 unique values 0 missing
Eta_L_A	numeric	28 unique values 0 missing
Eig11_EA.ed.	numeric	26 unique values 0 missing
SM06_AEA.ri.	numeric	26 unique values 0 missing
Eig02_EA.ri.	numeric	24 unique values 0 missing
Eig04_EA	numeric	28 unique values 0 missing
N.075	numeric	3 unique values 0 missing
NaaN	numeric	3 unique values 0 missing
piPC09	numeric	30 unique values 0 missing
SaaN	numeric	13 unique values 0 missing
SM12_AEA.bo.	numeric	28 unique values 0 missing
Eta_B	numeric	29 unique values 0 missing
MATS5e	numeric	33 unique values 0 missing
MAXDP	numeric	33 unique values 0 missing
SM07_AEA.ed.	numeric	30 unique values 0 missing
SM08_AEA.ed.	numeric	30 unique values 0 missing
Eig11_AEA.ed.	numeric	29 unique values 0 missing
CATS2D_05_AL	numeric	12 unique values 0 missing
Eig13_EA.bo.	numeric	25 unique values 0 missing
Eig07_AEA.bo.	numeric	26 unique values 0 missing
Eig07_AEA.ed.	numeric	28 unique values 0 missing
JGI2	numeric	22 unique values 0 missing
SM13_EA.ri.	numeric	33 unique values 0 missing
SM14_EA.ri.	numeric	33 unique values 0 missing
SM15_EA.ri.	numeric	31 unique values 0 missing
AAC	numeric	31 unique values 0 missing
AECC	numeric	30 unique values 0 missing
ALOGP	numeric	33 unique values 0 missing
ALOGP2	numeric	33 unique values 0 missing
AMR	numeric	33 unique values 0 missing
AMW	numeric	32 unique values 0 missing
ARR	numeric	21 unique values 0 missing
ATS1e	numeric	33 unique values 0 missing
ATS1i	numeric	32 unique values 0 missing
ATS1m	numeric	32 unique values 0 missing
ATS1p	numeric	32 unique values 0 missing
ATS1s	numeric	34 unique values 0 missing
ATS1v	numeric	32 unique values 0 missing
ATS2e	numeric	32 unique values 0 missing
ATS2i	numeric	31 unique values 0 missing
ATS2m	numeric	32 unique values 0 missing
ATS2p	numeric	31 unique values 0 missing
ATS2s	numeric	34 unique values 0 missing
ATS2v	numeric	31 unique values 0 missing
ATS3e	numeric	33 unique values 0 missing
ATS3i	numeric	32 unique values 0 missing
ATS3m	numeric	32 unique values 0 missing
ATS3p	numeric	33 unique values 0 missing
ATS3s	numeric	34 unique values 0 missing
ATS3v	numeric	33 unique values 0 missing
ATS4e	numeric	34 unique values 0 missing
ATS4i	numeric	31 unique values 0 missing
ATS4m	numeric	33 unique values 0 missing
ATS4p	numeric	34 unique values 0 missing
ATS4s	numeric	32 unique values 0 missing
ATS4v	numeric	34 unique values 0 missing
ATS5e	numeric	33 unique values 0 missing
ATS5i	numeric	32 unique values 0 missing
ATS5m	numeric	34 unique values 0 missing
ATS5p	numeric	34 unique values 0 missing
ATS5s	numeric	33 unique values 0 missing
ATS5v	numeric	34 unique values 0 missing
ATS6e	numeric	34 unique values 0 missing
ATS6i	numeric	32 unique values 0 missing
ATS6m	numeric	33 unique values 0 missing
ATS6p	numeric	34 unique values 0 missing
ATS6s	numeric	34 unique values 0 missing
ATS6v	numeric	33 unique values 0 missing
ATS7e	numeric	33 unique values 0 missing
ATS7i	numeric	33 unique values 0 missing
ATS7m	numeric	33 unique values 0 missing
ATS7p	numeric	34 unique values 0 missing
ATS7s	numeric	34 unique values 0 missing
ATS7v	numeric	33 unique values 0 missing
ATS8e	numeric	34 unique values 0 missing
ATS8i	numeric	33 unique values 0 missing
ATS8m	numeric	33 unique values 0 missing
ATS8p	numeric	34 unique values 0 missing
ATS8s	numeric	32 unique values 0 missing
ATS8v	numeric	34 unique values 0 missing
ATSC1e	numeric	30 unique values 0 missing
ATSC1i	numeric	30 unique values 0 missing
ATSC1m	numeric	33 unique values 0 missing
ATSC1p	numeric	32 unique values 0 missing
ATSC1s	numeric	34 unique values 0 missing
ATSC1v	numeric	33 unique values 0 missing
ATSC2e	numeric	32 unique values 0 missing
ATSC2m	numeric	33 unique values 0 missing
ATSC2p	numeric	32 unique values 0 missing
ATSC2s	numeric	34 unique values 0 missing
ATSC2v	numeric	33 unique values 0 missing
ATSC3e	numeric	34 unique values 0 missing
ATSC3i	numeric	33 unique values 0 missing
ATSC3m	numeric	33 unique values 0 missing
ATSC3p	numeric	34 unique values 0 missing
ATSC3s	numeric	34 unique values 0 missing
ATSC3v	numeric	34 unique values 0 missing
ATSC4i	numeric	32 unique values 0 missing
ATSC4m	numeric	34 unique values 0 missing
ATSC4p	numeric	34 unique values 0 missing
ATSC4v	numeric	34 unique values 0 missing
ATSC5e	numeric	34 unique values 0 missing
ATSC5i	numeric	33 unique values 0 missing
ATSC5m	numeric	34 unique values 0 missing
ATSC5p	numeric	34 unique values 0 missing
ATSC5s	numeric	34 unique values 0 missing
ATSC5v	numeric	34 unique values 0 missing
ATSC6e	numeric	33 unique values 0 missing
ATSC6i	numeric	33 unique values 0 missing
ATSC6m	numeric	34 unique values 0 missing
ATSC6p	numeric	34 unique values 0 missing
ATSC6s	numeric	34 unique values 0 missing
ATSC6v	numeric	34 unique values 0 missing
ATSC7e	numeric	34 unique values 0 missing
ATSC7i	numeric	33 unique values 0 missing
ATSC7m	numeric	34 unique values 0 missing
ATSC7p	numeric	34 unique values 0 missing
ATSC7s	numeric	34 unique values 0 missing
ATSC7v	numeric	34 unique values 0 missing
ATSC8e	numeric	32 unique values 0 missing
ATSC8i	numeric	31 unique values 0 missing
ATSC8m	numeric	34 unique values 0 missing
ATSC8p	numeric	34 unique values 0 missing
ATSC8s	numeric	34 unique values 0 missing
ATSC8v	numeric	34 unique values 0 missing
BAC	numeric	22 unique values 0 missing
BBI	numeric	23 unique values 0 missing
BIC0	numeric	25 unique values 0 missing
BIC1	numeric	30 unique values 0 missing
BIC2	numeric	31 unique values 0 missing
BIC3	numeric	27 unique values 0 missing
BIC4	numeric	28 unique values 0 missing
BIC5	numeric	26 unique values 0 missing
BID	numeric	23 unique values 0 missing
C.	numeric	26 unique values 0 missing
C.001	numeric	6 unique values 0 missing
C.002	numeric	6 unique values 0 missing
C.003	numeric	4 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

246

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

245

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

7.03

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.42

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

0.44

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.21

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

104.46

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

0.56

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.8

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.48

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

MaxKurtosisOfNumericAtts

12.74

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.07

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

31950.71

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

1.72

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

99.59

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.6

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.39

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.41

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.15

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

1.01

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

24483.55

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.43

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.47

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

1.36

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

0.95

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

142.14

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.19

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.04

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.23

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

Show all 62 properties