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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741183

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: CHEMBL1741183 (TID: 103979), and it has 14 rows and 302 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.

304 features

pXC50 (target)	numeric	13 unique values 0 missing
molecule_id (row identifier)	nominal	14 unique values 0 missing
C.016	numeric	3 unique values 0 missing
AMR	numeric	14 unique values 0 missing
C.017	numeric	2 unique values 0 missing
ATS1s	numeric	14 unique values 0 missing
C.018	numeric	2 unique values 0 missing
ATS2s	numeric	14 unique values 0 missing
C.019	numeric	2 unique values 0 missing
ATS7m	numeric	13 unique values 0 missing
C.020	numeric	2 unique values 0 missing
ATS7p	numeric	14 unique values 0 missing
C.024	numeric	6 unique values 0 missing
ATS7s	numeric	14 unique values 0 missing
C.025	numeric	5 unique values 0 missing
ATS7v	numeric	14 unique values 0 missing
C.026	numeric	5 unique values 0 missing
ATS8m	numeric	14 unique values 0 missing
C.027	numeric	2 unique values 0 missing
ATS8s	numeric	14 unique values 0 missing
C.028	numeric	3 unique values 0 missing
ATS8v	numeric	14 unique values 0 missing
C.029	numeric	2 unique values 0 missing
BIC1	numeric	14 unique values 0 missing
C.030	numeric	2 unique values 0 missing
BIC2	numeric	14 unique values 0 missing
C.032	numeric	2 unique values 0 missing
BIC5	numeric	13 unique values 0 missing
C.033	numeric	2 unique values 0 missing
BID	numeric	14 unique values 0 missing
C.034	numeric	3 unique values 0 missing
CENT	numeric	14 unique values 0 missing
C.036	numeric	2 unique values 0 missing
Chi0_EA.dm.	numeric	14 unique values 0 missing
C.038	numeric	2 unique values 0 missing
Chi0_EA.ri.	numeric	14 unique values 0 missing
C.039	numeric	3 unique values 0 missing
Chi1_EA.ri.	numeric	14 unique values 0 missing
C.040	numeric	3 unique values 0 missing
CSI	numeric	14 unique values 0 missing
C.041	numeric	2 unique values 0 missing
DECC	numeric	14 unique values 0 missing
CATS2D_00_DD	numeric	2 unique values 0 missing
Dz	numeric	14 unique values 0 missing
CATS2D_00_DP	numeric	2 unique values 0 missing
ECC	numeric	14 unique values 0 missing
CATS2D_00_PP	numeric	2 unique values 0 missing
Eig11_AEA.dm.	numeric	14 unique values 0 missing
CATS2D_01_AA	numeric	2 unique values 0 missing
Eig11_EA.ri.	numeric	14 unique values 0 missing
CATS2D_01_LL	numeric	10 unique values 0 missing
Eig12_AEA.dm.	numeric	14 unique values 0 missing
CATS2D_02_AA	numeric	4 unique values 0 missing
Eig13_AEA.dm.	numeric	14 unique values 0 missing
CATS2D_02_AL	numeric	6 unique values 0 missing
Eig14_AEA.bo.	numeric	14 unique values 0 missing
CATS2D_02_AP	numeric	2 unique values 0 missing
Eig14_AEA.dm.	numeric	14 unique values 0 missing
CATS2D_02_DA	numeric	4 unique values 0 missing
Eig14_EA	numeric	12 unique values 0 missing
CATS2D_02_DD	numeric	2 unique values 0 missing
Eig14_EA.ed.	numeric	14 unique values 0 missing
CATS2D_02_DL	numeric	3 unique values 0 missing
Eig14_EA.ri.	numeric	13 unique values 0 missing
CATS2D_02_LL	numeric	10 unique values 0 missing
Eta_betaS	numeric	12 unique values 0 missing
CATS2D_02_PL	numeric	3 unique values 0 missing
Eta_epsi	numeric	14 unique values 0 missing
CATS2D_03_AA	numeric	4 unique values 0 missing
GGI6	numeric	14 unique values 0 missing
CATS2D_03_AL	numeric	8 unique values 0 missing
GGI7	numeric	14 unique values 0 missing
CATS2D_03_AP	numeric	2 unique values 0 missing
GMTI	numeric	14 unique values 0 missing
CATS2D_03_DA	numeric	2 unique values 0 missing
HDcpx	numeric	14 unique values 0 missing
CATS2D_03_DL	numeric	5 unique values 0 missing
IAC	numeric	14 unique values 0 missing
CATS2D_03_LL	numeric	11 unique values 0 missing
IC1	numeric	14 unique values 0 missing
CATS2D_03_PL	numeric	3 unique values 0 missing
IC2	numeric	14 unique values 0 missing
CATS2D_04_AA	numeric	4 unique values 0 missing
IDDM	numeric	14 unique values 0 missing
CATS2D_04_AL	numeric	8 unique values 0 missing
IDET	numeric	14 unique values 0 missing
CATS2D_04_AP	numeric	3 unique values 0 missing
IDM	numeric	14 unique values 0 missing
CATS2D_04_DA	numeric	4 unique values 0 missing
IDMT	numeric	14 unique values 0 missing
CATS2D_04_DD	numeric	3 unique values 0 missing
IVDM	numeric	14 unique values 0 missing
CATS2D_04_DL	numeric	5 unique values 0 missing
LPRS	numeric	14 unique values 0 missing
CATS2D_04_DP	numeric	3 unique values 0 missing
N.075	numeric	3 unique values 0 missing
nSK	numeric	10 unique values 0 missing
ON1	numeric	14 unique values 0 missing
Psi_e_0	numeric	14 unique values 0 missing
Psi_i_s	numeric	14 unique values 0 missing
RDCHI	numeric	14 unique values 0 missing
SM08_AEA.dm.	numeric	12 unique values 0 missing
SM09_AEA.ri.	numeric	14 unique values 0 missing
SMTI	numeric	14 unique values 0 missing
SpMax4_Bh.m.	numeric	14 unique values 0 missing
SpMax6_Bh.m.	numeric	13 unique values 0 missing
SpMax6_Bh.s.	numeric	14 unique values 0 missing
SpMax7_Bh.m.	numeric	12 unique values 0 missing
SpMax7_Bh.s.	numeric	14 unique values 0 missing
SpMax8_Bh.s.	numeric	14 unique values 0 missing
SpMaxA_AEA.bo.	numeric	14 unique values 0 missing
SpMaxA_AEA.ri.	numeric	13 unique values 0 missing
SpMaxA_EA.bo.	numeric	14 unique values 0 missing
SpMaxA_EA.ri.	numeric	13 unique values 0 missing
TIC0	numeric	14 unique values 0 missing
Uindex	numeric	14 unique values 0 missing
UNIP	numeric	14 unique values 0 missing
X0	numeric	14 unique values 0 missing
X1	numeric	14 unique values 0 missing
X2	numeric	14 unique values 0 missing
XMOD	numeric	14 unique values 0 missing
Xu	numeric	14 unique values 0 missing
ZM1Kup	numeric	14 unique values 0 missing
ZM1Per	numeric	14 unique values 0 missing
SpMax6_Bh.v.	numeric	13 unique values 0 missing
ATS3s	numeric	14 unique values 0 missing
GMTIV	numeric	14 unique values 0 missing
SpMax6_Bh.p.	numeric	12 unique values 0 missing
SpMax5_Bh.m.	numeric	14 unique values 0 missing
BIC3	numeric	13 unique values 0 missing
Psi_i_t	numeric	4 unique values 0 missing
P_VSA_LogP_6	numeric	10 unique values 0 missing
SIC2	numeric	14 unique values 0 missing
SPI	numeric	14 unique values 0 missing
X1sol	numeric	14 unique values 0 missing
X2sol	numeric	14 unique values 0 missing
ON0	numeric	14 unique values 0 missing
ATS8e	numeric	14 unique values 0 missing
ATS8i	numeric	14 unique values 0 missing
ATSC4e	numeric	14 unique values 0 missing
Eta_B	numeric	14 unique values 0 missing
N.	numeric	12 unique values 0 missing
P_VSA_e_5	numeric	12 unique values 0 missing
P_VSA_LogP_5	numeric	14 unique values 0 missing
P_VSA_m_3	numeric	13 unique values 0 missing
SpMax4_Bh.i.	numeric	14 unique values 0 missing
SpMax5_Bh.i.	numeric	14 unique values 0 missing
SpMin3_Bh.p.	numeric	13 unique values 0 missing
SpMin3_Bh.v.	numeric	14 unique values 0 missing
GGI9	numeric	12 unique values 0 missing
X0sol	numeric	14 unique values 0 missing
MATS2e	numeric	13 unique values 0 missing
ATSC8m	numeric	14 unique values 0 missing
CMC.50	numeric	2 unique values 0 missing
Eig01_EA.dm.	numeric	10 unique values 0 missing
Eig02_EA.bo.	numeric	14 unique values 0 missing
Eta_betaS_A	numeric	14 unique values 0 missing
GATS1s	numeric	13 unique values 0 missing
IDDE	numeric	13 unique values 0 missing
nN	numeric	5 unique values 0 missing
P_VSA_p_3	numeric	14 unique values 0 missing
P_VSA_v_3	numeric	14 unique values 0 missing
SM02_EA.dm.	numeric	13 unique values 0 missing
SM04_EA.dm.	numeric	13 unique values 0 missing
SM05_EA.dm.	numeric	10 unique values 0 missing
SM06_EA.dm.	numeric	12 unique values 0 missing
SM07_EA.dm.	numeric	10 unique values 0 missing
SM08_EA.dm.	numeric	12 unique values 0 missing
SM09_EA.dm.	numeric	10 unique values 0 missing
SM10_EA.dm.	numeric	12 unique values 0 missing
SM11_EA.dm.	numeric	10 unique values 0 missing
SM12_AEA.ri.	numeric	14 unique values 0 missing
SM12_EA.dm.	numeric	12 unique values 0 missing
SM13_EA.dm.	numeric	10 unique values 0 missing
SM14_EA.dm.	numeric	12 unique values 0 missing
SM15_EA.dm.	numeric	10 unique values 0 missing
SpAD_EA.dm.	numeric	13 unique values 0 missing
SpDiam_EA.dm.	numeric	10 unique values 0 missing
SpMAD_EA.dm.	numeric	13 unique values 0 missing
SpMax4_Bh.p.	numeric	14 unique values 0 missing
SpMax6_Bh.e.	numeric	12 unique values 0 missing
SpMax6_Bh.i.	numeric	12 unique values 0 missing
SpMax_EA.dm.	numeric	10 unique values 0 missing
SpMin5_Bh.p.	numeric	14 unique values 0 missing
SpMin6_Bh.e.	numeric	13 unique values 0 missing
SpMin6_Bh.i.	numeric	13 unique values 0 missing
TIC3	numeric	14 unique values 0 missing
TIC4	numeric	14 unique values 0 missing
TIC5	numeric	14 unique values 0 missing
ZM1MulPer	numeric	14 unique values 0 missing
ZM1V	numeric	14 unique values 0 missing
Mv	numeric	14 unique values 0 missing
SpMax2_Bh.m.	numeric	14 unique values 0 missing
PW2	numeric	13 unique values 0 missing
GGI8	numeric	13 unique values 0 missing
MDDD	numeric	14 unique values 0 missing
S1K	numeric	14 unique values 0 missing
SMTIV	numeric	14 unique values 0 missing
AAC	numeric	14 unique values 0 missing
AECC	numeric	14 unique values 0 missing
ALOGP	numeric	14 unique values 0 missing
ALOGP2	numeric	14 unique values 0 missing
AMW	numeric	14 unique values 0 missing
ARR	numeric	10 unique values 0 missing
ATS1e	numeric	14 unique values 0 missing
ATS1i	numeric	13 unique values 0 missing
ATS1m	numeric	13 unique values 0 missing
ATS1p	numeric	14 unique values 0 missing
ATS1v	numeric	14 unique values 0 missing
ATS2e	numeric	14 unique values 0 missing
ATS2i	numeric	14 unique values 0 missing
ATS2m	numeric	14 unique values 0 missing
ATS2p	numeric	14 unique values 0 missing
ATS2v	numeric	14 unique values 0 missing
ATS3e	numeric	14 unique values 0 missing
ATS3i	numeric	13 unique values 0 missing
ATS3m	numeric	14 unique values 0 missing
ATS3p	numeric	14 unique values 0 missing
ATS3v	numeric	14 unique values 0 missing
ATS4e	numeric	14 unique values 0 missing
ATS4i	numeric	14 unique values 0 missing
ATS4m	numeric	14 unique values 0 missing
ATS4p	numeric	13 unique values 0 missing
ATS4s	numeric	13 unique values 0 missing
ATS4v	numeric	14 unique values 0 missing
ATS5e	numeric	14 unique values 0 missing
ATS5i	numeric	14 unique values 0 missing
ATS5m	numeric	14 unique values 0 missing
ATS5p	numeric	14 unique values 0 missing
ATS5s	numeric	14 unique values 0 missing
ATS5v	numeric	14 unique values 0 missing
ATS6e	numeric	14 unique values 0 missing
ATS6i	numeric	14 unique values 0 missing
ATS6m	numeric	14 unique values 0 missing
ATS6p	numeric	14 unique values 0 missing
ATS6s	numeric	14 unique values 0 missing
ATS6v	numeric	14 unique values 0 missing
ATS7e	numeric	14 unique values 0 missing
ATS7i	numeric	14 unique values 0 missing
ATS8p	numeric	14 unique values 0 missing
ATSC1e	numeric	14 unique values 0 missing
ATSC1i	numeric	13 unique values 0 missing
ATSC1m	numeric	14 unique values 0 missing
ATSC1p	numeric	14 unique values 0 missing
ATSC1s	numeric	14 unique values 0 missing
ATSC1v	numeric	14 unique values 0 missing
ATSC2e	numeric	13 unique values 0 missing
ATSC2i	numeric	14 unique values 0 missing
ATSC2m	numeric	14 unique values 0 missing
ATSC2p	numeric	14 unique values 0 missing
ATSC2s	numeric	14 unique values 0 missing
ATSC2v	numeric	14 unique values 0 missing
ATSC3e	numeric	14 unique values 0 missing
ATSC3i	numeric	14 unique values 0 missing
ATSC3m	numeric	14 unique values 0 missing
ATSC3p	numeric	14 unique values 0 missing
ATSC3s	numeric	14 unique values 0 missing
ATSC3v	numeric	14 unique values 0 missing
ATSC4i	numeric	14 unique values 0 missing
ATSC4m	numeric	14 unique values 0 missing
ATSC4p	numeric	14 unique values 0 missing
ATSC4s	numeric	14 unique values 0 missing
ATSC4v	numeric	14 unique values 0 missing
ATSC5e	numeric	14 unique values 0 missing
ATSC5i	numeric	14 unique values 0 missing
ATSC5m	numeric	14 unique values 0 missing
ATSC5p	numeric	14 unique values 0 missing
ATSC5s	numeric	14 unique values 0 missing
ATSC5v	numeric	14 unique values 0 missing
ATSC6e	numeric	14 unique values 0 missing
ATSC6i	numeric	14 unique values 0 missing
ATSC6m	numeric	14 unique values 0 missing
ATSC6p	numeric	14 unique values 0 missing
ATSC6s	numeric	14 unique values 0 missing
ATSC6v	numeric	14 unique values 0 missing
ATSC7e	numeric	14 unique values 0 missing
ATSC7i	numeric	14 unique values 0 missing
ATSC7m	numeric	14 unique values 0 missing
ATSC7p	numeric	14 unique values 0 missing
ATSC7s	numeric	14 unique values 0 missing
ATSC7v	numeric	14 unique values 0 missing
ATSC8e	numeric	14 unique values 0 missing
ATSC8i	numeric	14 unique values 0 missing
ATSC8p	numeric	14 unique values 0 missing
ATSC8s	numeric	14 unique values 0 missing
ATSC8v	numeric	14 unique values 0 missing
BAC	numeric	11 unique values 0 missing
BBI	numeric	12 unique values 0 missing
BIC0	numeric	14 unique values 0 missing
BIC4	numeric	13 unique values 0 missing
BLI	numeric	14 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
Br.094	numeric	2 unique values 0 missing
C.	numeric	13 unique values 0 missing
C.001	numeric	4 unique values 0 missing
C.002	numeric	6 unique values 0 missing
C.003	numeric	2 unique values 0 missing
C.004	numeric	2 unique values 0 missing
C.005	numeric	2 unique values 0 missing
C.006	numeric	3 unique values 0 missing
C.008	numeric	2 unique values 0 missing
C.013	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

304

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

303

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

2.1

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

14234.86

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

8.01

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

99.67

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

-1.95

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.33

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

1.13

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.74

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.

Quartile3StdDevOfNumericAtts

3.16

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

MaxStdDevOfNumericAtts

6493.59

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.32

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

0.61

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

1.61

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

146.15

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.17

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

0.28

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

21.71

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.5

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

0.61

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

65.87

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation