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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5255

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: CHEMBL5255 (TID: 100444), and it has 23 rows and 307 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.

309 features

pXC50 (target)	numeric	21 unique values 0 missing
molecule_id (row identifier)	nominal	23 unique values 0 missing
SM09_AEA.bo.	numeric	12 unique values 0 missing
GATS5i	numeric	18 unique values 0 missing
SM10_AEA.dm.	numeric	12 unique values 0 missing
GATS5v	numeric	19 unique values 0 missing
SM11_EA.ed.	numeric	14 unique values 0 missing
ATS4s	numeric	20 unique values 0 missing
SM12_EA.ed.	numeric	13 unique values 0 missing
GATS7p	numeric	20 unique values 0 missing
SM13_EA.ed.	numeric	13 unique values 0 missing
MATS7m	numeric	20 unique values 0 missing
SM14_EA.ed.	numeric	12 unique values 0 missing
Eig06_AEA.ed.	numeric	17 unique values 0 missing
SM15_EA.ed.	numeric	13 unique values 0 missing
Eig06_EA.bo.	numeric	17 unique values 0 missing
SpDiam_AEA.ed.	numeric	15 unique values 0 missing
GATS7v	numeric	17 unique values 0 missing
SpDiam_AEA.ri.	numeric	18 unique values 0 missing
IDDE	numeric	17 unique values 0 missing
SpDiam_EA	numeric	12 unique values 0 missing
MATS5e	numeric	20 unique values 0 missing
SpDiam_EA.ri.	numeric	12 unique values 0 missing
MATS7v	numeric	18 unique values 0 missing
SpMax1_Bh.m.	numeric	15 unique values 0 missing
SM04_EA.bo.	numeric	19 unique values 0 missing
SpMax1_Bh.s.	numeric	12 unique values 0 missing
SpMax2_Bh.e.	numeric	19 unique values 0 missing
SpMax_AEA.ed.	numeric	11 unique values 0 missing
SpMax2_Bh.i.	numeric	16 unique values 0 missing
SpMax_AEA.ri.	numeric	13 unique values 0 missing
SpMax2_Bh.p.	numeric	20 unique values 0 missing
SpMax_EA	numeric	12 unique values 0 missing
SpMax2_Bh.v.	numeric	19 unique values 0 missing
SpMax_EA.ed.	numeric	12 unique values 0 missing
SpMin2_Bh.i.	numeric	18 unique values 0 missing
SpMax_EA.ri.	numeric	12 unique values 0 missing
GATS7i	numeric	20 unique values 0 missing
SsNH2	numeric	11 unique values 0 missing
MWC10	numeric	16 unique values 0 missing
ALOGP	numeric	19 unique values 0 missing
SM05_AEA.ed.	numeric	17 unique values 0 missing
C.040	numeric	6 unique values 0 missing
SM06_EA	numeric	17 unique values 0 missing
CATS2D_05_PL	numeric	4 unique values 0 missing
X4Av	numeric	18 unique values 0 missing
Eig01_AEA.dm.	numeric	15 unique values 0 missing
X5Av	numeric	16 unique values 0 missing
Eig01_EA.dm.	numeric	9 unique values 0 missing
MATS8s	numeric	19 unique values 0 missing
Eig03_AEA.dm.	numeric	16 unique values 0 missing
GATS6i	numeric	20 unique values 0 missing
GATS6s	numeric	20 unique values 0 missing
MATS3i	numeric	19 unique values 0 missing
H.050	numeric	8 unique values 0 missing
MATS5s	numeric	20 unique values 0 missing
MATS8m	numeric	20 unique values 0 missing
Mi	numeric	14 unique values 0 missing
N.066	numeric	5 unique values 0 missing
PJI2	numeric	7 unique values 0 missing
NdO	numeric	5 unique values 0 missing
SM06_AEA.bo.	numeric	19 unique values 0 missing
nHDon	numeric	8 unique values 0 missing
SM06_AEA.ed.	numeric	17 unique values 0 missing
nHM	numeric	3 unique values 0 missing
SM07_AEA.bo.	numeric	19 unique values 0 missing
nO	numeric	7 unique values 0 missing
SM07_AEA.ed.	numeric	17 unique values 0 missing
nRNH2	numeric	5 unique values 0 missing
SM08_AEA.bo.	numeric	19 unique values 0 missing
O.058	numeric	5 unique values 0 missing
SM08_AEA.ed.	numeric	16 unique values 0 missing
P_VSA_i_1	numeric	7 unique values 0 missing
SM08_EA	numeric	17 unique values 0 missing
P_VSA_m_4	numeric	7 unique values 0 missing
SM08_EA.ri.	numeric	18 unique values 0 missing
SM05_EA.ed.	numeric	11 unique values 0 missing
SM10_EA	numeric	17 unique values 0 missing
SM07_EA.ed.	numeric	12 unique values 0 missing
SM12_EA	numeric	17 unique values 0 missing
SM09_EA.ed.	numeric	13 unique values 0 missing
SpMax1_Bh.e.	numeric	17 unique values 0 missing
SM10_EA.ed.	numeric	12 unique values 0 missing
SpMax1_Bh.i.	numeric	19 unique values 0 missing
SM13_EA	numeric	12 unique values 0 missing
SpMax2_Bh.m.	numeric	18 unique values 0 missing
SM15_AEA.ed.	numeric	13 unique values 0 missing
SpMin2_Bh.e.	numeric	17 unique values 0 missing
SM15_EA	numeric	13 unique values 0 missing
ATSC2s	numeric	20 unique values 0 missing
SpDiam_AEA.bo.	numeric	18 unique values 0 missing
ATSC3e	numeric	20 unique values 0 missing
SpDiam_AEA.dm.	numeric	15 unique values 0 missing
ATSC3s	numeric	20 unique values 0 missing
SpDiam_EA.dm.	numeric	10 unique values 0 missing
ATSC4e	numeric	20 unique values 0 missing
SpMax1_Bh.p.	numeric	17 unique values 0 missing
ATSC4s	numeric	20 unique values 0 missing
SpMax_AEA.dm.	numeric	15 unique values 0 missing
ATSC5s	numeric	20 unique values 0 missing
SpMax_EA.dm.	numeric	9 unique values 0 missing
ATSC8s	numeric	20 unique values 0 missing
Vindex	numeric	17 unique values 0 missing
Eig05_AEA.dm.	numeric	19 unique values 0 missing
Xindex	numeric	16 unique values 0 missing
SsssCH	numeric	11 unique values 0 missing
ATS2m	numeric	19 unique values 0 missing
GATS3e	numeric	19 unique values 0 missing
SpMin4_Bh.i.	numeric	18 unique values 0 missing
MATS7p	numeric	19 unique values 0 missing
MATS1s	numeric	19 unique values 0 missing
P_VSA_LogP_5	numeric	13 unique values 0 missing
N.	numeric	17 unique values 0 missing
ATS3m	numeric	20 unique values 0 missing
ATS4m	numeric	20 unique values 0 missing
ATSC7e	numeric	20 unique values 0 missing
C.041	numeric	3 unique values 0 missing
Eig02_AEA.bo.	numeric	15 unique values 0 missing
Eig02_AEA.ri.	numeric	13 unique values 0 missing
Eig02_EA	numeric	13 unique values 0 missing
Eig02_EA.ri.	numeric	13 unique values 0 missing
Eig03_EA.bo.	numeric	15 unique values 0 missing
Eig03_EA.ri.	numeric	13 unique values 0 missing
Eig04_AEA.ed.	numeric	10 unique values 0 missing
Eig07_AEA.ed.	numeric	16 unique values 0 missing
MWC06	numeric	17 unique values 0 missing
MWC07	numeric	17 unique values 0 missing
MWC08	numeric	17 unique values 0 missing
MWC09	numeric	17 unique values 0 missing
N.074	numeric	3 unique values 0 missing
NdsN	numeric	5 unique values 0 missing
PCR	numeric	19 unique values 0 missing
Qindex	numeric	7 unique values 0 missing
SdsN	numeric	10 unique values 0 missing
SM02_EA.ed.	numeric	17 unique values 0 missing
SM03_AEA.ed.	numeric	17 unique values 0 missing
SM04_AEA.bo.	numeric	18 unique values 0 missing
SM04_EA	numeric	17 unique values 0 missing
SM04_EA.ri.	numeric	18 unique values 0 missing
SM05_AEA.bo.	numeric	19 unique values 0 missing
SM10_AEA.bo.	numeric	13 unique values 0 missing
SM13_AEA.ri.	numeric	15 unique values 0 missing
SpMin4_Bh.e.	numeric	19 unique values 0 missing
SRW08	numeric	17 unique values 0 missing
SRW10	numeric	17 unique values 0 missing
TWC	numeric	17 unique values 0 missing
X2Av	numeric	19 unique values 0 missing
X3v	numeric	20 unique values 0 missing
X4v	numeric	20 unique values 0 missing
X5sol	numeric	18 unique values 0 missing
X5v	numeric	20 unique values 0 missing
ZM1Kup	numeric	19 unique values 0 missing
ZM1MulPer	numeric	19 unique values 0 missing
ZM1Per	numeric	19 unique values 0 missing
ZM1V	numeric	19 unique values 0 missing
ZM2Per	numeric	19 unique values 0 missing
MATS2i	numeric	19 unique values 0 missing
MATS7i	numeric	20 unique values 0 missing
SpMin2_Bh.p.	numeric	18 unique values 0 missing
ATS5m	numeric	20 unique values 0 missing
GATS5m	numeric	19 unique values 0 missing
SM14_AEA.ed.	numeric	14 unique values 0 missing
ATS5s	numeric	20 unique values 0 missing
ATSC6e	numeric	20 unique values 0 missing
ATSC6s	numeric	20 unique values 0 missing
ATSC7s	numeric	20 unique values 0 missing
BLI	numeric	19 unique values 0 missing
DELS	numeric	20 unique values 0 missing
IC4	numeric	19 unique values 0 missing
IC5	numeric	19 unique values 0 missing
MATS1p	numeric	18 unique values 0 missing
MATS2e	numeric	19 unique values 0 missing
MAXDN	numeric	20 unique values 0 missing
MAXDP	numeric	20 unique values 0 missing
piPC07	numeric	18 unique values 0 missing
piPC08	numeric	18 unique values 0 missing
piPC09	numeric	19 unique values 0 missing
piPC10	numeric	19 unique values 0 missing
SdO	numeric	12 unique values 0 missing
SpMax2_Bh.s.	numeric	11 unique values 0 missing
SpMax3_Bh.s.	numeric	13 unique values 0 missing
X1Av	numeric	19 unique values 0 missing
X3Av	numeric	19 unique values 0 missing
ALOGP2	numeric	19 unique values 0 missing
ATS1m	numeric	19 unique values 0 missing
ATSC2e	numeric	19 unique values 0 missing
C.008	numeric	6 unique values 0 missing
C.025	numeric	3 unique values 0 missing
C.037	numeric	2 unique values 0 missing
CATS2D_02_DP	numeric	2 unique values 0 missing
CATS2D_03_AP	numeric	5 unique values 0 missing
Eig02_AEA.dm.	numeric	14 unique values 0 missing
Eig02_AEA.ed.	numeric	11 unique values 0 missing
Eig02_EA.bo.	numeric	14 unique values 0 missing
Eig02_EA.dm.	numeric	9 unique values 0 missing
Eig02_EA.ed.	numeric	12 unique values 0 missing
Eig03_AEA.bo.	numeric	15 unique values 0 missing
Eig03_AEA.ed.	numeric	12 unique values 0 missing
Eig03_AEA.ri.	numeric	12 unique values 0 missing
Eig03_EA	numeric	13 unique values 0 missing
Eig03_EA.ed.	numeric	14 unique values 0 missing
Eig04_AEA.dm.	numeric	17 unique values 0 missing
Eig04_EA.ed.	numeric	13 unique values 0 missing
Eig05_AEA.ed.	numeric	12 unique values 0 missing
Eta_alpha_A	numeric	15 unique values 0 missing
Eta_B	numeric	10 unique values 0 missing
GATS1e	numeric	18 unique values 0 missing
GATS1s	numeric	19 unique values 0 missing
GGI1	numeric	8 unique values 0 missing
GGI2	numeric	9 unique values 0 missing
GGI3	numeric	12 unique values 0 missing
GGI4	numeric	12 unique values 0 missing
H.049	numeric	2 unique values 0 missing
Hy	numeric	17 unique values 0 missing
IC3	numeric	19 unique values 0 missing
MATS6i	numeric	19 unique values 0 missing
MPC04	numeric	15 unique values 0 missing
MWC05	numeric	17 unique values 0 missing
NaasC	numeric	6 unique values 0 missing
nCb.	numeric	6 unique values 0 missing
nC..N.N2	numeric	2 unique values 0 missing
NsssCH	numeric	6 unique values 0 missing
PCD	numeric	19 unique values 0 missing
P_VSA_m_3	numeric	10 unique values 0 missing
P_VSA_MR_2	numeric	12 unique values 0 missing
P_VSA_p_3	numeric	19 unique values 0 missing
P_VSA_v_3	numeric	19 unique values 0 missing
Ram	numeric	6 unique values 0 missing
SM02_AEA.ed.	numeric	16 unique values 0 missing
SM02_EA.dm.	numeric	12 unique values 0 missing
SM03_EA	numeric	8 unique values 0 missing
SM03_EA.bo.	numeric	10 unique values 0 missing
SM03_EA.ed.	numeric	10 unique values 0 missing
SM03_EA.ri.	numeric	9 unique values 0 missing
SM04_AEA.ed.	numeric	17 unique values 0 missing
SM04_EA.dm.	numeric	12 unique values 0 missing
SM04_EA.ed.	numeric	17 unique values 0 missing
SM05_EA	numeric	11 unique values 0 missing
SM05_EA.bo.	numeric	14 unique values 0 missing
SM05_EA.ri.	numeric	12 unique values 0 missing
SM06_EA.bo.	numeric	18 unique values 0 missing
SM06_EA.dm.	numeric	12 unique values 0 missing
SM06_EA.ed.	numeric	16 unique values 0 missing
SM06_EA.ri.	numeric	18 unique values 0 missing
SM07_EA	numeric	12 unique values 0 missing
SM07_EA.ri.	numeric	13 unique values 0 missing
SM08_EA.dm.	numeric	12 unique values 0 missing
SM08_EA.ed.	numeric	14 unique values 0 missing
SM09_AEA.ed.	numeric	16 unique values 0 missing
SM09_EA	numeric	13 unique values 0 missing
SM09_EA.ri.	numeric	13 unique values 0 missing
SM10_AEA.ed.	numeric	16 unique values 0 missing
SM10_EA.dm.	numeric	12 unique values 0 missing
SM10_EA.ri.	numeric	18 unique values 0 missing
SM11_AEA.bo.	numeric	13 unique values 0 missing
SM11_AEA.dm.	numeric	12 unique values 0 missing
SM11_AEA.ed.	numeric	17 unique values 0 missing
SM11_EA	numeric	13 unique values 0 missing
SM11_EA.ri.	numeric	14 unique values 0 missing
SM12_AEA.dm.	numeric	14 unique values 0 missing
SM12_AEA.ed.	numeric	15 unique values 0 missing
SM12_AEA.ri.	numeric	14 unique values 0 missing
SM12_EA.dm.	numeric	12 unique values 0 missing
SM12_EA.ri.	numeric	18 unique values 0 missing
SM13_AEA.dm.	numeric	13 unique values 0 missing
SM13_AEA.ed.	numeric	15 unique values 0 missing
SM13_EA.ri.	numeric	14 unique values 0 missing
SM14_EA	numeric	16 unique values 0 missing
SM14_EA.dm.	numeric	12 unique values 0 missing
SM14_EA.ri.	numeric	18 unique values 0 missing
SM15_EA.ri.	numeric	14 unique values 0 missing
SpMax3_Bh.m.	numeric	18 unique values 0 missing
SpMax4_Bh.s.	numeric	11 unique values 0 missing
SpMax5_Bh.s.	numeric	14 unique values 0 missing
SpMin1_Bh.v.	numeric	17 unique values 0 missing
X0Av	numeric	18 unique values 0 missing
X2v	numeric	20 unique values 0 missing
X3sol	numeric	18 unique values 0 missing
X4sol	numeric	18 unique values 0 missing
Yindex	numeric	17 unique values 0 missing
ZM1Mad	numeric	17 unique values 0 missing
ZM2Mad	numeric	18 unique values 0 missing
ZM2MulPer	numeric	19 unique values 0 missing
ZM2V	numeric	18 unique values 0 missing
ATSC5e	numeric	20 unique values 0 missing
Eig07_EA.bo.	numeric	19 unique values 0 missing
SpMin2_Bh.v.	numeric	18 unique values 0 missing
SpMin1_Bh.m.	numeric	18 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_02_AA	numeric	5 unique values 0 missing
CATS2D_06_PL	numeric	5 unique values 0 missing
CATS2D_07_PL	numeric	6 unique values 0 missing
CATS2D_08_PL	numeric	6 unique values 0 missing
Eig01_AEA.ed.	numeric	11 unique values 0 missing
Eig01_AEA.ri.	numeric	13 unique values 0 missing
Eig01_EA	numeric	12 unique values 0 missing
Eig01_EA.ed.	numeric	12 unique values 0 missing
Eig01_EA.ri.	numeric	12 unique values 0 missing
Eta_sh_x	numeric	9 unique values 0 missing
MATS1i	numeric	18 unique values 0 missing
MATS1m	numeric	19 unique values 0 missing
nN	numeric	5 unique values 0 missing
NsNH2	numeric	5 unique values 0 missing
O.	numeric	18 unique values 0 missing
P_VSA_e_3	numeric	6 unique values 0 missing
P_VSA_i_4	numeric	6 unique values 0 missing
P_VSA_s_1	numeric	5 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

309

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

308

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

13.43

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.92

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

0.42

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.72

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

14.44

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

0.47

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.94

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.56

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

MaxKurtosisOfNumericAtts

8.35

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.19

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

790.14

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

-0.32

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

99.68

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.14

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.85

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.32

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.56

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

0.82

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

369.91

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.31

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.7

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

1.76

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

-0.48

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

28.64

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.01

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.02

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.

Show all 62 properties