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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2511

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: CHEMBL2511 (TID: 10851), and it has 27 rows and 279 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.

281 features

pXC50 (target)	numeric	7 unique values 0 missing
molecule_id (row identifier)	nominal	27 unique values 0 missing
Chi1_EA.ri.	numeric	18 unique values 0 missing
BIC5	numeric	14 unique values 0 missing
CIC0	numeric	17 unique values 0 missing
CIC5	numeric	15 unique values 0 missing
CIC1	numeric	17 unique values 0 missing
D.Dtr08	numeric	14 unique values 0 missing
CIC2	numeric	17 unique values 0 missing
D.Dtr11	numeric	2 unique values 0 missing
CIC3	numeric	18 unique values 0 missing
D.Dtr12	numeric	2 unique values 0 missing
CIC4	numeric	15 unique values 0 missing
Eig01_AEA.ed.	numeric	7 unique values 0 missing
CID	numeric	11 unique values 0 missing
Eig01_EA	numeric	8 unique values 0 missing
Cl.089	numeric	3 unique values 0 missing
Eig01_EA.ed.	numeric	7 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
Eig06_AEA.ed.	numeric	10 unique values 0 missing
CSI	numeric	14 unique values 0 missing
Eig07_EA.ed.	numeric	7 unique values 0 missing
DBI	numeric	10 unique values 0 missing
GATS7m	numeric	18 unique values 0 missing
D.Dtr05	numeric	14 unique values 0 missing
GATS8i	numeric	16 unique values 0 missing
D.Dtr06	numeric	14 unique values 0 missing
IC4	numeric	15 unique values 0 missing
D.Dtr09	numeric	13 unique values 0 missing
IC5	numeric	15 unique values 0 missing
DECC	numeric	13 unique values 0 missing
IDDE	numeric	10 unique values 0 missing
DELS	numeric	18 unique values 0 missing
nCIR	numeric	5 unique values 0 missing
DLS_01	numeric	2 unique values 0 missing
nR08	numeric	3 unique values 0 missing
DLS_02	numeric	4 unique values 0 missing
nR11	numeric	2 unique values 0 missing
DLS_03	numeric	2 unique values 0 missing
nR12	numeric	2 unique values 0 missing
DLS_04	numeric	5 unique values 0 missing
PCD	numeric	14 unique values 0 missing
DLS_05	numeric	2 unique values 0 missing
PCR	numeric	13 unique values 0 missing
DLS_06	numeric	2 unique values 0 missing
RFD	numeric	6 unique values 0 missing
DLS_cons	numeric	7 unique values 0 missing
SIC4	numeric	13 unique values 0 missing
Dz	numeric	15 unique values 0 missing
SIC5	numeric	14 unique values 0 missing
SM02_AEA.ri.	numeric	7 unique values 0 missing
SM09_AEA.bo.	numeric	8 unique values 0 missing
SM10_AEA.dm.	numeric	7 unique values 0 missing
SM10_EA.ed.	numeric	10 unique values 0 missing
SM11_EA.ed.	numeric	10 unique values 0 missing
SM12_EA.ed.	numeric	10 unique values 0 missing
SM13_EA.ed.	numeric	10 unique values 0 missing
SM14_EA.ed.	numeric	10 unique values 0 missing
SM15_EA.ed.	numeric	9 unique values 0 missing
SpDiam_AEA.ed.	numeric	8 unique values 0 missing
SpDiam_AEA.ri.	numeric	10 unique values 0 missing
SpDiam_EA	numeric	8 unique values 0 missing
SpDiam_EA.ed.	numeric	9 unique values 0 missing
SpMax1_Bh.s.	numeric	8 unique values 0 missing
SpMax2_Bh.m.	numeric	17 unique values 0 missing
SpMax6_Bh.m.	numeric	15 unique values 0 missing
SpMax_AEA.ed.	numeric	7 unique values 0 missing
SpMaxA_EA.ed.	numeric	9 unique values 0 missing
SpMax_EA	numeric	8 unique values 0 missing
SpMax_EA.ed.	numeric	7 unique values 0 missing
SpMax3_Bh.i.	numeric	10 unique values 0 missing
SpMax6_Bh.i.	numeric	16 unique values 0 missing
MATS4v	numeric	17 unique values 0 missing
GATS8e	numeric	17 unique values 0 missing
SpMax4_Bh.i.	numeric	16 unique values 0 missing
SpMax6_Bh.v.	numeric	18 unique values 0 missing
SpMin6_Bh.p.	numeric	15 unique values 0 missing
SpMin6_Bh.v.	numeric	15 unique values 0 missing
ATS3v	numeric	17 unique values 0 missing
MATS4p	numeric	16 unique values 0 missing
ATS4v	numeric	16 unique values 0 missing
SpMax4_Bh.e.	numeric	15 unique values 0 missing
SpMax6_Bh.p.	numeric	16 unique values 0 missing
AAC	numeric	16 unique values 0 missing
AECC	numeric	14 unique values 0 missing
ALOGP	numeric	17 unique values 0 missing
ALOGP2	numeric	17 unique values 0 missing
AMR	numeric	17 unique values 0 missing
AMW	numeric	17 unique values 0 missing
ARR	numeric	8 unique values 0 missing
ATS1e	numeric	16 unique values 0 missing
ATS1i	numeric	15 unique values 0 missing
ATS1m	numeric	17 unique values 0 missing
ATS1p	numeric	17 unique values 0 missing
ATS1s	numeric	16 unique values 0 missing
ATS1v	numeric	17 unique values 0 missing
ATS2e	numeric	16 unique values 0 missing
ATS2i	numeric	16 unique values 0 missing
ATS2m	numeric	16 unique values 0 missing
ATS2p	numeric	16 unique values 0 missing
ATS2s	numeric	18 unique values 0 missing
ATS2v	numeric	17 unique values 0 missing
ATS3e	numeric	15 unique values 0 missing
ATS3i	numeric	16 unique values 0 missing
ATS3m	numeric	18 unique values 0 missing
ATS3p	numeric	15 unique values 0 missing
ATS3s	numeric	18 unique values 0 missing
ATS4e	numeric	17 unique values 0 missing
ATS4i	numeric	17 unique values 0 missing
ATS4m	numeric	18 unique values 0 missing
ATS4p	numeric	18 unique values 0 missing
ATS4s	numeric	18 unique values 0 missing
ATS5e	numeric	17 unique values 0 missing
ATS5i	numeric	17 unique values 0 missing
ATS5m	numeric	17 unique values 0 missing
ATS5p	numeric	18 unique values 0 missing
ATS5s	numeric	18 unique values 0 missing
ATS5v	numeric	18 unique values 0 missing
ATS6e	numeric	18 unique values 0 missing
ATS6i	numeric	17 unique values 0 missing
ATS6m	numeric	16 unique values 0 missing
ATS6p	numeric	18 unique values 0 missing
ATS6s	numeric	16 unique values 0 missing
ATS6v	numeric	18 unique values 0 missing
ATS7e	numeric	17 unique values 0 missing
ATS7i	numeric	17 unique values 0 missing
ATS7m	numeric	18 unique values 0 missing
ATS7p	numeric	18 unique values 0 missing
ATS7s	numeric	17 unique values 0 missing
ATS7v	numeric	18 unique values 0 missing
ATS8e	numeric	18 unique values 0 missing
ATS8i	numeric	18 unique values 0 missing
ATS8m	numeric	18 unique values 0 missing
ATS8p	numeric	17 unique values 0 missing
ATS8s	numeric	18 unique values 0 missing
ATS8v	numeric	16 unique values 0 missing
ATSC1e	numeric	17 unique values 0 missing
ATSC1i	numeric	17 unique values 0 missing
ATSC1m	numeric	17 unique values 0 missing
ATSC1p	numeric	17 unique values 0 missing
ATSC1s	numeric	18 unique values 0 missing
ATSC1v	numeric	17 unique values 0 missing
ATSC2e	numeric	17 unique values 0 missing
ATSC2i	numeric	17 unique values 0 missing
ATSC2m	numeric	17 unique values 0 missing
ATSC2p	numeric	17 unique values 0 missing
ATSC2s	numeric	18 unique values 0 missing
ATSC2v	numeric	17 unique values 0 missing
ATSC3e	numeric	18 unique values 0 missing
ATSC3i	numeric	17 unique values 0 missing
ATSC3m	numeric	18 unique values 0 missing
ATSC3p	numeric	18 unique values 0 missing
ATSC3s	numeric	18 unique values 0 missing
ATSC3v	numeric	18 unique values 0 missing
ATSC4e	numeric	17 unique values 0 missing
ATSC4i	numeric	18 unique values 0 missing
ATSC4m	numeric	18 unique values 0 missing
ATSC4p	numeric	18 unique values 0 missing
ATSC4s	numeric	18 unique values 0 missing
ATSC4v	numeric	18 unique values 0 missing
ATSC5e	numeric	17 unique values 0 missing
ATSC5i	numeric	18 unique values 0 missing
ATSC5m	numeric	18 unique values 0 missing
ATSC5p	numeric	18 unique values 0 missing
ATSC5s	numeric	18 unique values 0 missing
ATSC5v	numeric	18 unique values 0 missing
ATSC6e	numeric	18 unique values 0 missing
ATSC6i	numeric	18 unique values 0 missing
ATSC6m	numeric	18 unique values 0 missing
ATSC6p	numeric	18 unique values 0 missing
ATSC6s	numeric	18 unique values 0 missing
ATSC6v	numeric	18 unique values 0 missing
ATSC7e	numeric	18 unique values 0 missing
ATSC7i	numeric	18 unique values 0 missing
ATSC7m	numeric	18 unique values 0 missing
ATSC7p	numeric	18 unique values 0 missing
ATSC7s	numeric	18 unique values 0 missing
ATSC7v	numeric	18 unique values 0 missing
ATSC8e	numeric	18 unique values 0 missing
ATSC8i	numeric	18 unique values 0 missing
ATSC8m	numeric	18 unique values 0 missing
ATSC8p	numeric	18 unique values 0 missing
ATSC8s	numeric	18 unique values 0 missing
ATSC8v	numeric	18 unique values 0 missing
BAC	numeric	9 unique values 0 missing
BBI	numeric	11 unique values 0 missing
BIC0	numeric	16 unique values 0 missing
BIC1	numeric	15 unique values 0 missing
BIC2	numeric	16 unique values 0 missing
BIC3	numeric	15 unique values 0 missing
BIC4	numeric	13 unique values 0 missing
BID	numeric	8 unique values 0 missing
BLI	numeric	17 unique values 0 missing
BLTA96	numeric	14 unique values 0 missing
BLTD48	numeric	14 unique values 0 missing
BLTF96	numeric	14 unique values 0 missing
C.	numeric	8 unique values 0 missing
C.001	numeric	2 unique values 0 missing
C.002	numeric	2 unique values 0 missing
C.005	numeric	2 unique values 0 missing
C.007	numeric	2 unique values 0 missing
C.008	numeric	3 unique values 0 missing
C.011	numeric	2 unique values 0 missing
C.013	numeric	2 unique values 0 missing
C.024	numeric	4 unique values 0 missing
C.025	numeric	4 unique values 0 missing
C.026	numeric	2 unique values 0 missing
C.039	numeric	3 unique values 0 missing
C.040	numeric	2 unique values 0 missing
CATS2D_01_AA	numeric	2 unique values 0 missing
CATS2D_01_AN	numeric	2 unique values 0 missing
CATS2D_01_DN	numeric	2 unique values 0 missing
CATS2D_01_LL	numeric	6 unique values 0 missing
CATS2D_01_NL	numeric	2 unique values 0 missing
CATS2D_02_AA	numeric	4 unique values 0 missing
CATS2D_02_AL	numeric	5 unique values 0 missing
CATS2D_02_DA	numeric	3 unique values 0 missing
CATS2D_02_DL	numeric	4 unique values 0 missing
CATS2D_02_LL	numeric	7 unique values 0 missing
CATS2D_02_NL	numeric	2 unique values 0 missing
CATS2D_03_AA	numeric	4 unique values 0 missing
CATS2D_03_AL	numeric	9 unique values 0 missing
CATS2D_03_AN	numeric	2 unique values 0 missing
CATS2D_03_DA	numeric	3 unique values 0 missing
CATS2D_03_DL	numeric	5 unique values 0 missing
CATS2D_03_LL	numeric	7 unique values 0 missing
CATS2D_04_AA	numeric	5 unique values 0 missing
CATS2D_04_AL	numeric	9 unique values 0 missing
CATS2D_04_AN	numeric	2 unique values 0 missing
CATS2D_04_DA	numeric	4 unique values 0 missing
CATS2D_04_DL	numeric	4 unique values 0 missing
CATS2D_04_DN	numeric	2 unique values 0 missing
CATS2D_04_LL	numeric	6 unique values 0 missing
CATS2D_04_NL	numeric	2 unique values 0 missing
CATS2D_05_AA	numeric	6 unique values 0 missing
CATS2D_05_AL	numeric	11 unique values 0 missing
CATS2D_05_DA	numeric	4 unique values 0 missing
CATS2D_05_DD	numeric	2 unique values 0 missing
CATS2D_05_DL	numeric	5 unique values 0 missing
CATS2D_05_LL	numeric	7 unique values 0 missing
CATS2D_05_NL	numeric	2 unique values 0 missing
CATS2D_06_AA	numeric	4 unique values 0 missing
CATS2D_06_AL	numeric	9 unique values 0 missing
CATS2D_06_DA	numeric	3 unique values 0 missing
CATS2D_06_DD	numeric	2 unique values 0 missing
CATS2D_06_DL	numeric	6 unique values 0 missing
CATS2D_06_LL	numeric	6 unique values 0 missing
CATS2D_06_NL	numeric	2 unique values 0 missing
CATS2D_07_AA	numeric	3 unique values 0 missing
CATS2D_07_AL	numeric	8 unique values 0 missing
CATS2D_07_DL	numeric	5 unique values 0 missing
CATS2D_07_LL	numeric	10 unique values 0 missing
CATS2D_07_NL	numeric	2 unique values 0 missing
CATS2D_08_AA	numeric	4 unique values 0 missing
CATS2D_08_AL	numeric	9 unique values 0 missing
CATS2D_08_DL	numeric	5 unique values 0 missing
CATS2D_08_LL	numeric	6 unique values 0 missing
CATS2D_08_NL	numeric	2 unique values 0 missing
CATS2D_09_AA	numeric	3 unique values 0 missing
CATS2D_09_AL	numeric	9 unique values 0 missing
CATS2D_09_DL	numeric	2 unique values 0 missing
CATS2D_09_LL	numeric	9 unique values 0 missing
CATS2D_09_NL	numeric	2 unique values 0 missing
CENT	numeric	14 unique values 0 missing
Chi0_AEA.bo.	numeric	14 unique values 0 missing
Chi0_AEA.dm.	numeric	14 unique values 0 missing
Chi0_AEA.ed.	numeric	14 unique values 0 missing
Chi0_AEA.ri.	numeric	14 unique values 0 missing
Chi0_EA	numeric	14 unique values 0 missing
Chi0_EA.bo.	numeric	15 unique values 0 missing
Chi0_EA.dm.	numeric	18 unique values 0 missing
Chi0_EA.ed.	numeric	14 unique values 0 missing
Chi0_EA.ri.	numeric	18 unique values 0 missing
Chi1_AEA.bo.	numeric	14 unique values 0 missing
Chi1_AEA.dm.	numeric	14 unique values 0 missing
Chi1_AEA.ed.	numeric	14 unique values 0 missing
Chi1_AEA.ri.	numeric	14 unique values 0 missing
Chi1_EA	numeric	14 unique values 0 missing
Chi1_EA.bo.	numeric	15 unique values 0 missing
Chi1_EA.dm.	numeric	18 unique values 0 missing
Chi1_EA.ed.	numeric	14 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

281

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

280

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

10.41

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.72

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

-0.05

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.33

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

4.2

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

-0.12

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.16

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.36

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

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.63

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

1918.93

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

5.8

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

99.64

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.66

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-5.2

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.36

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

5.2

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.8

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

263.43

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.18

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.24

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

1.11

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

4.73

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

23.14

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.54

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.29

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.1

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

Show all 62 properties