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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3780

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: CHEMBL3780 (TID: 10991), and it has 56 rows and 306 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.

308 features

pXC50 (target)	numeric	48 unique values 0 missing
molecule_id (row identifier)	nominal	56 unique values 0 missing
CATS2D_03_PL	numeric	6 unique values 0 missing
ALOGP	numeric	50 unique values 0 missing
CATS2D_04_AA	numeric	4 unique values 0 missing
ALOGP2	numeric	50 unique values 0 missing
CATS2D_04_AL	numeric	11 unique values 0 missing
IVDE	numeric	29 unique values 0 missing
CATS2D_04_AP	numeric	3 unique values 0 missing
nCIR	numeric	15 unique values 0 missing
CATS2D_04_DA	numeric	7 unique values 0 missing
SpMax2_Bh.e.	numeric	39 unique values 0 missing
CATS2D_04_DD	numeric	2 unique values 0 missing
SaaaC	numeric	40 unique values 0 missing
CATS2D_04_DP	numeric	3 unique values 0 missing
HNar	numeric	28 unique values 0 missing
CATS2D_04_LL	numeric	19 unique values 0 missing
Eta_sh_p	numeric	24 unique values 0 missing
CATS2D_04_PL	numeric	7 unique values 0 missing
LOC	numeric	19 unique values 0 missing
CATS2D_04_PP	numeric	2 unique values 0 missing
PDI	numeric	39 unique values 0 missing
CATS2D_05_AA	numeric	3 unique values 0 missing
P_VSA_s_5	numeric	8 unique values 0 missing
CATS2D_05_AL	numeric	10 unique values 0 missing
GATS2s	numeric	52 unique values 0 missing
CATS2D_05_AP	numeric	3 unique values 0 missing
nAB	numeric	13 unique values 0 missing
CATS2D_05_DA	numeric	3 unique values 0 missing
X0A	numeric	26 unique values 0 missing
CATS2D_05_DL	numeric	10 unique values 0 missing
CATS2D_08_LL	numeric	18 unique values 0 missing
CATS2D_05_DP	numeric	2 unique values 0 missing
BLTA96	numeric	43 unique values 0 missing
CATS2D_05_LL	numeric	19 unique values 0 missing
BLTD48	numeric	42 unique values 0 missing
CATS2D_05_PL	numeric	6 unique values 0 missing
BLTF96	numeric	42 unique values 0 missing
CATS2D_06_AA	numeric	3 unique values 0 missing
MLOGP	numeric	44 unique values 0 missing
CATS2D_06_AL	numeric	15 unique values 0 missing
C.028	numeric	5 unique values 0 missing
CATS2D_06_AP	numeric	3 unique values 0 missing
Eig01_EA.bo.	numeric	22 unique values 0 missing
CATS2D_06_DA	numeric	3 unique values 0 missing
MLOGP2	numeric	44 unique values 0 missing
CATS2D_06_DD	numeric	3 unique values 0 missing
N.075	numeric	5 unique values 0 missing
CATS2D_06_DP	numeric	2 unique values 0 missing
NaaaC	numeric	5 unique values 0 missing
CATS2D_06_LL	numeric	20 unique values 0 missing
SM11_AEA.ri.	numeric	22 unique values 0 missing
CATS2D_06_PL	numeric	7 unique values 0 missing
SpDiam_EA.bo.	numeric	22 unique values 0 missing
CATS2D_06_PP	numeric	2 unique values 0 missing
SpMax_EA.bo.	numeric	22 unique values 0 missing
CATS2D_07_AA	numeric	2 unique values 0 missing
SM14_EA.bo.	numeric	44 unique values 0 missing
CATS2D_07_AL	numeric	14 unique values 0 missing
SpMax2_Bh.v.	numeric	38 unique values 0 missing
CATS2D_07_AP	numeric	3 unique values 0 missing
piPC04	numeric	44 unique values 0 missing
CATS2D_07_DA	numeric	4 unique values 0 missing
Eta_betaP	numeric	23 unique values 0 missing
CATS2D_07_DD	numeric	2 unique values 0 missing
Mi	numeric	23 unique values 0 missing
CATS2D_07_DL	numeric	7 unique values 0 missing
nBM	numeric	17 unique values 0 missing
CATS2D_07_DP	numeric	2 unique values 0 missing
nCIC	numeric	8 unique values 0 missing
CATS2D_07_LL	numeric	17 unique values 0 missing
nCsp2	numeric	18 unique values 0 missing
CATS2D_07_PL	numeric	5 unique values 0 missing
P_VSA_MR_6	numeric	40 unique values 0 missing
CATS2D_08_AA	numeric	4 unique values 0 missing
P_VSA_s_4	numeric	31 unique values 0 missing
CATS2D_08_AL	numeric	12 unique values 0 missing
SaaCH	numeric	52 unique values 0 missing
CATS2D_08_AP	numeric	3 unique values 0 missing
SpDiam_AEA.bo.	numeric	36 unique values 0 missing
CATS2D_08_DA	numeric	7 unique values 0 missing
SpMax1_Bh.e.	numeric	31 unique values 0 missing
CATS2D_08_DD	numeric	2 unique values 0 missing
SpMax1_Bh.v.	numeric	38 unique values 0 missing
CATS2D_08_DL	numeric	9 unique values 0 missing
Uc	numeric	17 unique values 0 missing
CATS2D_08_PL	numeric	8 unique values 0 missing
Eig02_EA.bo.	numeric	40 unique values 0 missing
CATS2D_09_AA	numeric	5 unique values 0 missing
SM12_AEA.ri.	numeric	40 unique values 0 missing
CATS2D_09_AL	numeric	11 unique values 0 missing
SM06_EA.bo.	numeric	40 unique values 0 missing
CATS2D_09_AP	numeric	2 unique values 0 missing
SM10_EA.bo.	numeric	43 unique values 0 missing
CATS2D_09_DA	numeric	4 unique values 0 missing
piID	numeric	39 unique values 0 missing
CATS2D_09_DD	numeric	3 unique values 0 missing
SM07_EA.bo.	numeric	44 unique values 0 missing
CATS2D_09_DL	numeric	8 unique values 0 missing
SM08_EA.bo.	numeric	45 unique values 0 missing
CATS2D_09_LL	numeric	15 unique values 0 missing
SM09_EA.bo.	numeric	43 unique values 0 missing
CATS2D_09_PL	numeric	6 unique values 0 missing
N.070	numeric	5 unique values 0 missing
nArNHR	numeric	5 unique values 0 missing
SssNH	numeric	40 unique values 0 missing
SM11_EA.bo.	numeric	45 unique values 0 missing
SM12_EA.bo.	numeric	44 unique values 0 missing
SM13_EA.bo.	numeric	43 unique values 0 missing
GNar	numeric	29 unique values 0 missing
SpMax2_Bh.m.	numeric	43 unique values 0 missing
SpMax2_Bh.p.	numeric	40 unique values 0 missing
SpMin2_Bh.e.	numeric	24 unique values 0 missing
piPC05	numeric	44 unique values 0 missing
GATS5i	numeric	46 unique values 0 missing
piPC08	numeric	46 unique values 0 missing
Eig02_AEA.bo.	numeric	40 unique values 0 missing
ARR	numeric	28 unique values 0 missing
nCar	numeric	14 unique values 0 missing
piPC03	numeric	40 unique values 0 missing
X5v	numeric	53 unique values 0 missing
PCR	numeric	37 unique values 0 missing
SM03_EA.dm.	numeric	8 unique values 0 missing
SM05_EA.dm.	numeric	12 unique values 0 missing
SM07_EA.dm.	numeric	12 unique values 0 missing
SM09_EA.dm.	numeric	12 unique values 0 missing
SM11_EA.dm.	numeric	12 unique values 0 missing
SM13_EA.dm.	numeric	11 unique values 0 missing
SM15_EA.dm.	numeric	11 unique values 0 missing
piPC10	numeric	45 unique values 0 missing
SM15_EA.bo.	numeric	43 unique values 0 missing
SpMin2_Bh.i.	numeric	25 unique values 0 missing
C.024	numeric	12 unique values 0 missing
P_VSA_s_6	numeric	24 unique values 0 missing
Rperim	numeric	18 unique values 0 missing
SpMax1_Bh.p.	numeric	40 unique values 0 missing
Eig02_AEA.ed.	numeric	30 unique values 0 missing
O.	numeric	17 unique values 0 missing
piPC07	numeric	45 unique values 0 missing
X4v	numeric	52 unique values 0 missing
PCD	numeric	40 unique values 0 missing
ATSC3p	numeric	50 unique values 0 missing
CATS2D_04_DL	numeric	9 unique values 0 missing
Eig02_EA.ri.	numeric	35 unique values 0 missing
Xindex	numeric	40 unique values 0 missing
SpMin2_Bh.p.	numeric	26 unique values 0 missing
Eta_C_A	numeric	51 unique values 0 missing
Eig02_AEA.ri.	numeric	41 unique values 0 missing
CATS2D_06_DL	numeric	10 unique values 0 missing
P_VSA_LogP_3	numeric	16 unique values 0 missing
JGI5	numeric	19 unique values 0 missing
SpMax4_Bh.m.	numeric	50 unique values 0 missing
Eig02_EA	numeric	36 unique values 0 missing
SM10_AEA.bo.	numeric	36 unique values 0 missing
Vindex	numeric	39 unique values 0 missing
AAC	numeric	38 unique values 0 missing
AECC	numeric	40 unique values 0 missing
AMR	numeric	50 unique values 0 missing
AMW	numeric	41 unique values 0 missing
ATS1e	numeric	42 unique values 0 missing
ATS1i	numeric	44 unique values 0 missing
ATS1m	numeric	44 unique values 0 missing
ATS1p	numeric	45 unique values 0 missing
ATS1s	numeric	47 unique values 0 missing
ATS1v	numeric	45 unique values 0 missing
ATS2e	numeric	44 unique values 0 missing
ATS2i	numeric	47 unique values 0 missing
ATS2m	numeric	46 unique values 0 missing
ATS2p	numeric	47 unique values 0 missing
ATS2s	numeric	50 unique values 0 missing
ATS2v	numeric	45 unique values 0 missing
ATS3e	numeric	48 unique values 0 missing
ATS3i	numeric	49 unique values 0 missing
ATS3m	numeric	49 unique values 0 missing
ATS3p	numeric	49 unique values 0 missing
ATS3s	numeric	50 unique values 0 missing
ATS3v	numeric	50 unique values 0 missing
ATS4e	numeric	51 unique values 0 missing
ATS4i	numeric	49 unique values 0 missing
ATS4m	numeric	51 unique values 0 missing
ATS4p	numeric	49 unique values 0 missing
ATS4s	numeric	52 unique values 0 missing
ATS4v	numeric	51 unique values 0 missing
ATS5e	numeric	51 unique values 0 missing
ATS5i	numeric	48 unique values 0 missing
ATS5m	numeric	50 unique values 0 missing
ATS5p	numeric	52 unique values 0 missing
ATS5s	numeric	52 unique values 0 missing
ATS5v	numeric	51 unique values 0 missing
ATS6e	numeric	52 unique values 0 missing
ATS6i	numeric	52 unique values 0 missing
ATS6m	numeric	51 unique values 0 missing
ATS6p	numeric	52 unique values 0 missing
ATS6s	numeric	53 unique values 0 missing
ATS6v	numeric	53 unique values 0 missing
ATS7e	numeric	52 unique values 0 missing
ATS7i	numeric	51 unique values 0 missing
ATS7m	numeric	52 unique values 0 missing
ATS7p	numeric	53 unique values 0 missing
ATS7s	numeric	52 unique values 0 missing
ATS7v	numeric	52 unique values 0 missing
ATS8e	numeric	51 unique values 0 missing
ATS8i	numeric	50 unique values 0 missing
ATS8m	numeric	50 unique values 0 missing
ATS8p	numeric	50 unique values 0 missing
ATS8s	numeric	51 unique values 0 missing
ATS8v	numeric	50 unique values 0 missing
ATSC1e	numeric	38 unique values 0 missing
ATSC1i	numeric	45 unique values 0 missing
ATSC1m	numeric	45 unique values 0 missing
ATSC1p	numeric	45 unique values 0 missing
ATSC1s	numeric	51 unique values 0 missing
ATSC1v	numeric	44 unique values 0 missing
ATSC2e	numeric	43 unique values 0 missing
ATSC2i	numeric	47 unique values 0 missing
ATSC2m	numeric	47 unique values 0 missing
ATSC2p	numeric	47 unique values 0 missing
ATSC2s	numeric	52 unique values 0 missing
ATSC2v	numeric	45 unique values 0 missing
ATSC3e	numeric	45 unique values 0 missing
ATSC3i	numeric	50 unique values 0 missing
ATSC3m	numeric	51 unique values 0 missing
ATSC3s	numeric	53 unique values 0 missing
ATSC3v	numeric	50 unique values 0 missing
ATSC4e	numeric	46 unique values 0 missing
ATSC4i	numeric	52 unique values 0 missing
ATSC4m	numeric	52 unique values 0 missing
ATSC4p	numeric	52 unique values 0 missing
ATSC4s	numeric	53 unique values 0 missing
ATSC4v	numeric	52 unique values 0 missing
ATSC5e	numeric	51 unique values 0 missing
ATSC5i	numeric	52 unique values 0 missing
ATSC5m	numeric	53 unique values 0 missing
ATSC5p	numeric	53 unique values 0 missing
ATSC5s	numeric	53 unique values 0 missing
ATSC5v	numeric	52 unique values 0 missing
ATSC6e	numeric	52 unique values 0 missing
ATSC6i	numeric	53 unique values 0 missing
ATSC6m	numeric	53 unique values 0 missing
ATSC6p	numeric	53 unique values 0 missing
ATSC6s	numeric	53 unique values 0 missing
ATSC6v	numeric	53 unique values 0 missing
ATSC7e	numeric	48 unique values 0 missing
ATSC7i	numeric	52 unique values 0 missing
ATSC7m	numeric	53 unique values 0 missing
ATSC7p	numeric	53 unique values 0 missing
ATSC7s	numeric	53 unique values 0 missing
ATSC7v	numeric	52 unique values 0 missing
ATSC8e	numeric	49 unique values 0 missing
ATSC8i	numeric	51 unique values 0 missing
ATSC8m	numeric	52 unique values 0 missing
ATSC8p	numeric	52 unique values 0 missing
ATSC8s	numeric	51 unique values 0 missing
ATSC8v	numeric	51 unique values 0 missing
BAC	numeric	16 unique values 0 missing
BBI	numeric	27 unique values 0 missing
BIC0	numeric	34 unique values 0 missing
BIC1	numeric	42 unique values 0 missing
BIC2	numeric	44 unique values 0 missing
BIC3	numeric	44 unique values 0 missing
BIC4	numeric	40 unique values 0 missing
BIC5	numeric	38 unique values 0 missing
BID	numeric	34 unique values 0 missing
BLI	numeric	41 unique values 0 missing
Br.094	numeric	2 unique values 0 missing
C.	numeric	31 unique values 0 missing
C.001	numeric	5 unique values 0 missing
C.002	numeric	10 unique values 0 missing
C.003	numeric	3 unique values 0 missing
C.004	numeric	2 unique values 0 missing
C.005	numeric	6 unique values 0 missing
C.006	numeric	9 unique values 0 missing
C.007	numeric	2 unique values 0 missing
C.008	numeric	4 unique values 0 missing
C.016	numeric	2 unique values 0 missing
C.025	numeric	7 unique values 0 missing
C.026	numeric	9 unique values 0 missing
C.027	numeric	4 unique values 0 missing
C.029	numeric	2 unique values 0 missing
C.032	numeric	2 unique values 0 missing
C.033	numeric	2 unique values 0 missing
C.034	numeric	3 unique values 0 missing
C.035	numeric	2 unique values 0 missing
C.040	numeric	3 unique values 0 missing
C.041	numeric	3 unique values 0 missing
C.043	numeric	2 unique values 0 missing
C.044	numeric	2 unique values 0 missing
CATS2D_00_DD	numeric	5 unique values 0 missing
CATS2D_00_DP	numeric	5 unique values 0 missing
CATS2D_00_PP	numeric	5 unique values 0 missing
CATS2D_01_AA	numeric	2 unique values 0 missing
CATS2D_01_LL	numeric	19 unique values 0 missing
CATS2D_02_AA	numeric	4 unique values 0 missing
CATS2D_02_AL	numeric	15 unique values 0 missing
CATS2D_02_AP	numeric	3 unique values 0 missing
CATS2D_02_DA	numeric	5 unique values 0 missing
CATS2D_02_DD	numeric	4 unique values 0 missing
CATS2D_02_DL	numeric	9 unique values 0 missing
CATS2D_02_DP	numeric	2 unique values 0 missing
CATS2D_02_LL	numeric	21 unique values 0 missing
CATS2D_02_PL	numeric	8 unique values 0 missing
CATS2D_02_PP	numeric	3 unique values 0 missing
CATS2D_03_AA	numeric	4 unique values 0 missing
CATS2D_03_AL	numeric	12 unique values 0 missing
CATS2D_03_AP	numeric	3 unique values 0 missing
CATS2D_03_DA	numeric	3 unique values 0 missing
CATS2D_03_DL	numeric	6 unique values 0 missing
CATS2D_03_LL	numeric	18 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

308

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

307

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.22

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

7.42

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

115.31

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.

Quartile3MeansOfNumericAtts

6.46

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.

PercentageOfNumericFeatures

99.68

Percentage of numeric 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

-3.27

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.32

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

2.29

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

7.48

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.

Quartile3StdDevOfNumericAtts

2.59

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

MaxStdDevOfNumericAtts

60.58

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.97

First quartile of kurtosis 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.

Quartile1MeansOfNumericAtts

0.57

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

6.91

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

7.23

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.2

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

0.4

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

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

5.5

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.73

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

1.4

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.55

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

4.1

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation