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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2241

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL2241 (TID: 11282), and it has 29 rows and 297 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.

299 features

pXC50 (target)	numeric	17 unique values 0 missing
molecule_id (row identifier)	nominal	29 unique values 0 missing
AMR	numeric	24 unique values 0 missing
ATS1e	numeric	21 unique values 0 missing
ATS1i	numeric	22 unique values 0 missing
ATS1p	numeric	21 unique values 0 missing
ATS1s	numeric	26 unique values 0 missing
ATS1v	numeric	22 unique values 0 missing
ATS3i	numeric	26 unique values 0 missing
ATS3s	numeric	25 unique values 0 missing
ATS7p	numeric	26 unique values 0 missing
ATS7v	numeric	26 unique values 0 missing
ATS8e	numeric	26 unique values 0 missing
ATS8i	numeric	26 unique values 0 missing
ATS8m	numeric	26 unique values 0 missing
ATS8p	numeric	26 unique values 0 missing
ATS8s	numeric	26 unique values 0 missing
ATS8v	numeric	25 unique values 0 missing
ATSC1i	numeric	22 unique values 0 missing
ATSC2i	numeric	23 unique values 0 missing
ATSC2p	numeric	23 unique values 0 missing
ATSC3m	numeric	26 unique values 0 missing
ATSC8i	numeric	25 unique values 0 missing
ATSC8m	numeric	26 unique values 0 missing
ATSC8p	numeric	26 unique values 0 missing
ATSC8v	numeric	26 unique values 0 missing
BID	numeric	22 unique values 0 missing
CENT	numeric	23 unique values 0 missing
Chi0_AEA.bo.	numeric	22 unique values 0 missing
Chi0_AEA.dm.	numeric	22 unique values 0 missing
Chi0_AEA.ed.	numeric	22 unique values 0 missing
Chi0_AEA.ri.	numeric	22 unique values 0 missing
Chi0_EA	numeric	22 unique values 0 missing
Chi0_EA.bo.	numeric	26 unique values 0 missing
Chi0_EA.ed.	numeric	23 unique values 0 missing
Chi0_EA.ri.	numeric	26 unique values 0 missing
Chi1_AEA.bo.	numeric	23 unique values 0 missing
Chi1_AEA.dm.	numeric	23 unique values 0 missing
Chi1_AEA.ed.	numeric	23 unique values 0 missing
Chi1_AEA.ri.	numeric	23 unique values 0 missing
Chi1_EA	numeric	23 unique values 0 missing
Chi1_EA.ed.	numeric	23 unique values 0 missing
Chi1_EA.ri.	numeric	26 unique values 0 missing
CID	numeric	22 unique values 0 missing
CSI	numeric	22 unique values 0 missing
DBI	numeric	20 unique values 0 missing
ECC	numeric	22 unique values 0 missing
Eig07_AEA.ri.	numeric	25 unique values 0 missing
Eig07_EA	numeric	22 unique values 0 missing
Eig07_EA.ri.	numeric	25 unique values 0 missing
Eig08_AEA.ri.	numeric	24 unique values 0 missing
Eig08_EA.ed.	numeric	22 unique values 0 missing
Eig08_EA.ri.	numeric	25 unique values 0 missing
Eig10_AEA.ri.	numeric	25 unique values 0 missing
Eig10_EA.ed.	numeric	22 unique values 0 missing
Eig11_AEA.bo.	numeric	26 unique values 0 missing
Eig11_AEA.ri.	numeric	23 unique values 0 missing
Eig11_EA	numeric	21 unique values 0 missing
Eig11_EA.bo.	numeric	25 unique values 0 missing
Eig11_EA.ed.	numeric	21 unique values 0 missing
Eig11_EA.ri.	numeric	22 unique values 0 missing
Eig12_AEA.bo.	numeric	25 unique values 0 missing
Eig12_AEA.ri.	numeric	26 unique values 0 missing
Eig12_EA	numeric	23 unique values 0 missing
Eig12_EA.bo.	numeric	26 unique values 0 missing
Eig12_EA.ed.	numeric	23 unique values 0 missing
Eig12_EA.ri.	numeric	26 unique values 0 missing
Eig13_AEA.bo.	numeric	26 unique values 0 missing
Eig13_AEA.ri.	numeric	25 unique values 0 missing
Eig13_EA	numeric	22 unique values 0 missing
Eig13_EA.bo.	numeric	26 unique values 0 missing
Eig13_EA.ed.	numeric	23 unique values 0 missing
Eig13_EA.ri.	numeric	25 unique values 0 missing
Eig14_AEA.bo.	numeric	26 unique values 0 missing
Eig15_AEA.bo.	numeric	25 unique values 0 missing
Eig15_EA.ed.	numeric	19 unique values 0 missing
Eig15_EA.ri.	numeric	24 unique values 0 missing
Eta_alpha	numeric	20 unique values 0 missing
Eta_C	numeric	26 unique values 0 missing
Eta_epsi	numeric	21 unique values 0 missing
Eta_L	numeric	26 unique values 0 missing
GGI10	numeric	18 unique values 0 missing
GMTI	numeric	23 unique values 0 missing
GMTIV	numeric	26 unique values 0 missing
IAC	numeric	22 unique values 0 missing
IC5	numeric	23 unique values 0 missing
IDDM	numeric	23 unique values 0 missing
IDET	numeric	23 unique values 0 missing
IDM	numeric	22 unique values 0 missing
IDMT	numeric	23 unique values 0 missing
ISIZ	numeric	17 unique values 0 missing
IVDM	numeric	22 unique values 0 missing
LPRS	numeric	23 unique values 0 missing
MDDD	numeric	23 unique values 0 missing
MSD	numeric	23 unique values 0 missing
MW	numeric	22 unique values 0 missing
nAT	numeric	17 unique values 0 missing
nSK	numeric	17 unique values 0 missing
ON1	numeric	21 unique values 0 missing
Psi_e_0	numeric	26 unique values 0 missing
Psi_e_1	numeric	26 unique values 0 missing
Psi_i_0	numeric	23 unique values 0 missing
Psi_i_s	numeric	23 unique values 0 missing
P_VSA_i_3	numeric	19 unique values 0 missing
RDCHI	numeric	23 unique values 0 missing
S0K	numeric	21 unique values 0 missing
S1K	numeric	22 unique values 0 missing
S2K	numeric	23 unique values 0 missing
SAtot	numeric	23 unique values 0 missing
Se	numeric	22 unique values 0 missing
Si	numeric	22 unique values 0 missing
SM03_AEA.ri.	numeric	22 unique values 0 missing
SM05_AEA.dm.	numeric	21 unique values 0 missing
SM05_AEA.ri.	numeric	22 unique values 0 missing
SM06_AEA.dm.	numeric	23 unique values 0 missing
SM06_AEA.ri.	numeric	21 unique values 0 missing
SM07_AEA.dm.	numeric	22 unique values 0 missing
SM07_AEA.ri.	numeric	23 unique values 0 missing
SM08_AEA.ri.	numeric	23 unique values 0 missing
SM10_AEA.ri.	numeric	19 unique values 0 missing
SM15_AEA.bo.	numeric	22 unique values 0 missing
SMTI	numeric	23 unique values 0 missing
SMTIV	numeric	26 unique values 0 missing
Sp	numeric	22 unique values 0 missing
SpMax3_Bh.e.	numeric	22 unique values 0 missing
SpMax3_Bh.i.	numeric	24 unique values 0 missing
SpMax3_Bh.m.	numeric	24 unique values 0 missing
SpMax3_Bh.p.	numeric	23 unique values 0 missing
SpMax3_Bh.v.	numeric	22 unique values 0 missing
SpMax4_Bh.e.	numeric	23 unique values 0 missing
SpMax4_Bh.i.	numeric	24 unique values 0 missing
SpMax4_Bh.m.	numeric	23 unique values 0 missing
SpMax4_Bh.p.	numeric	25 unique values 0 missing
SpMax4_Bh.v.	numeric	24 unique values 0 missing
SpMax5_Bh.e.	numeric	26 unique values 0 missing
SpMax5_Bh.i.	numeric	24 unique values 0 missing
SpMax5_Bh.m.	numeric	26 unique values 0 missing
SpMax5_Bh.p.	numeric	25 unique values 0 missing
SpMax5_Bh.v.	numeric	24 unique values 0 missing
SpMax6_Bh.e.	numeric	26 unique values 0 missing
SpMax6_Bh.i.	numeric	23 unique values 0 missing
SpMax6_Bh.v.	numeric	25 unique values 0 missing
SpMax8_Bh.m.	numeric	25 unique values 0 missing
SpMaxA_AEA.bo.	numeric	20 unique values 0 missing
SpMaxA_AEA.ed.	numeric	20 unique values 0 missing
SpMaxA_AEA.ri.	numeric	18 unique values 0 missing
SpMaxA_EA	numeric	21 unique values 0 missing
SpMaxA_EA.bo.	numeric	20 unique values 0 missing
SpMaxA_EA.ri.	numeric	18 unique values 0 missing
SpMin3_Bh.e.	numeric	24 unique values 0 missing
SpMin3_Bh.i.	numeric	21 unique values 0 missing
SpMin3_Bh.p.	numeric	23 unique values 0 missing
SpMin3_Bh.s.	numeric	26 unique values 0 missing
SpMin3_Bh.v.	numeric	25 unique values 0 missing
SpMin4_Bh.e.	numeric	25 unique values 0 missing
SpMin4_Bh.i.	numeric	24 unique values 0 missing
SpMin4_Bh.p.	numeric	25 unique values 0 missing
SpMin4_Bh.s.	numeric	24 unique values 0 missing
SpMin4_Bh.v.	numeric	24 unique values 0 missing
SpMin5_Bh.e.	numeric	24 unique values 0 missing
SpMin5_Bh.i.	numeric	25 unique values 0 missing
SpMin6_Bh.p.	numeric	24 unique values 0 missing
Sv	numeric	22 unique values 0 missing
TIC0	numeric	22 unique values 0 missing
TIC1	numeric	24 unique values 0 missing
TIC2	numeric	24 unique values 0 missing
TIC3	numeric	23 unique values 0 missing
TIC4	numeric	23 unique values 0 missing
TIC5	numeric	23 unique values 0 missing
TIE	numeric	26 unique values 0 missing
Uindex	numeric	23 unique values 0 missing
UNIP	numeric	21 unique values 0 missing
VAR	numeric	22 unique values 0 missing
VvdwMG	numeric	22 unique values 0 missing
VvdwZAZ	numeric	22 unique values 0 missing
Vx	numeric	22 unique values 0 missing
X0	numeric	22 unique values 0 missing
X0sol	numeric	22 unique values 0 missing
X0v	numeric	23 unique values 0 missing
X1	numeric	22 unique values 0 missing
X1Kup	numeric	26 unique values 0 missing
X1Mad	numeric	24 unique values 0 missing
X1MulPer	numeric	26 unique values 0 missing
X1Per	numeric	26 unique values 0 missing
X1sol	numeric	22 unique values 0 missing
X1v	numeric	26 unique values 0 missing
XMOD	numeric	23 unique values 0 missing
Xu	numeric	23 unique values 0 missing
SpMax7_Bh.m.	numeric	26 unique values 0 missing
AECC	numeric	23 unique values 0 missing
Eig09_AEA.ri.	numeric	25 unique values 0 missing
Eig09_EA	numeric	23 unique values 0 missing
Eig09_EA.ri.	numeric	23 unique values 0 missing
Eig10_AEA.bo.	numeric	22 unique values 0 missing
HVcpx	numeric	23 unique values 0 missing
IDDE	numeric	23 unique values 0 missing
IDE	numeric	23 unique values 0 missing
SM03_AEA.dm.	numeric	23 unique values 0 missing
ATS1m	numeric	22 unique values 0 missing
ATS2p	numeric	23 unique values 0 missing
ATS2s	numeric	26 unique values 0 missing
ATS3e	numeric	24 unique values 0 missing
ATS5m	numeric	24 unique values 0 missing
ATS6m	numeric	26 unique values 0 missing
ATS7m	numeric	26 unique values 0 missing
ATS7s	numeric	25 unique values 0 missing
ATSC1m	numeric	22 unique values 0 missing
ATSC1p	numeric	22 unique values 0 missing
ATSC1v	numeric	22 unique values 0 missing
ATSC2m	numeric	23 unique values 0 missing
ATSC2v	numeric	23 unique values 0 missing
ATSC3i	numeric	26 unique values 0 missing
ATSC3p	numeric	26 unique values 0 missing
ATSC3v	numeric	26 unique values 0 missing
ATSC7i	numeric	26 unique values 0 missing
ATSC7p	numeric	26 unique values 0 missing
ATSC7v	numeric	26 unique values 0 missing
ATSC8e	numeric	24 unique values 0 missing
Dz	numeric	21 unique values 0 missing
Eig05_EA.bo.	numeric	22 unique values 0 missing
Eig07_AEA.bo.	numeric	26 unique values 0 missing
Eig07_AEA.dm.	numeric	25 unique values 0 missing
Eig07_EA.bo.	numeric	26 unique values 0 missing
Eig07_EA.ed.	numeric	23 unique values 0 missing
Eig08_AEA.bo.	numeric	25 unique values 0 missing
Eig08_AEA.dm.	numeric	23 unique values 0 missing
Eig08_EA	numeric	22 unique values 0 missing
Eig08_EA.bo.	numeric	25 unique values 0 missing
Eig11_AEA.dm.	numeric	24 unique values 0 missing
Eig12_AEA.dm.	numeric	23 unique values 0 missing
Eig13_AEA.dm.	numeric	26 unique values 0 missing
Eig14_AEA.dm.	numeric	19 unique values 0 missing
Eig15_AEA.dm.	numeric	23 unique values 0 missing
Eta_F	numeric	26 unique values 0 missing
GGI7	numeric	22 unique values 0 missing
GGI8	numeric	18 unique values 0 missing
GGI9	numeric	17 unique values 0 missing
HDcpx	numeric	22 unique values 0 missing
MPC01	numeric	17 unique values 0 missing
MWC01	numeric	17 unique values 0 missing
nBO	numeric	17 unique values 0 missing
nBT	numeric	17 unique values 0 missing
nH	numeric	16 unique values 0 missing
ON1V	numeric	26 unique values 0 missing
piPC01	numeric	16 unique values 0 missing
Psi_i_1	numeric	26 unique values 0 missing
SCBO	numeric	16 unique values 0 missing
SM02_AEA.dm.	numeric	22 unique values 0 missing
SM02_AEA.ri.	numeric	23 unique values 0 missing
SM15_AEA.ri.	numeric	22 unique values 0 missing
SpAD_AEA.dm.	numeric	26 unique values 0 missing
SpAD_EA.bo.	numeric	26 unique values 0 missing
SpMax8_Bh.s.	numeric	20 unique values 0 missing
SpMin3_Bh.m.	numeric	25 unique values 0 missing
SpMin4_Bh.m.	numeric	21 unique values 0 missing
SpMin5_Bh.m.	numeric	23 unique values 0 missing
SpMin6_Bh.e.	numeric	25 unique values 0 missing
SRW02	numeric	17 unique values 0 missing
X2	numeric	23 unique values 0 missing
X2sol	numeric	23 unique values 0 missing
ZM1MulPer	numeric	26 unique values 0 missing
ZM1Per	numeric	26 unique values 0 missing
ZM1V	numeric	21 unique values 0 missing
ATSC7m	numeric	26 unique values 0 missing
Chi1_EA.bo.	numeric	26 unique values 0 missing
Eig10_EA	numeric	21 unique values 0 missing
Eig10_EA.bo.	numeric	25 unique values 0 missing
Eig10_EA.ri.	numeric	23 unique values 0 missing
Eig15_AEA.ri.	numeric	21 unique values 0 missing
Eig15_EA.bo.	numeric	23 unique values 0 missing
MATS2e	numeric	22 unique values 0 missing
P_VSA_MR_5	numeric	18 unique values 0 missing
SM04_AEA.dm.	numeric	21 unique values 0 missing
SNar	numeric	22 unique values 0 missing
X2v	numeric	26 unique values 0 missing
Xt	numeric	22 unique values 0 missing
PHI	numeric	23 unique values 0 missing
RBN	numeric	13 unique values 0 missing
S3K	numeric	23 unique values 0 missing
Eta_B_A	numeric	14 unique values 0 missing
MATS8s	numeric	24 unique values 0 missing
DLS_02	numeric	5 unique values 0 missing
DLS_cons	numeric	11 unique values 0 missing
LLS_02	numeric	6 unique values 0 missing
SpMin2_Bh.s.	numeric	25 unique values 0 missing
SpMax6_Bh.m.	numeric	24 unique values 0 missing
GATS8s	numeric	26 unique values 0 missing
ATS5s	numeric	26 unique values 0 missing
DELS	numeric	26 unique values 0 missing
SPI	numeric	23 unique values 0 missing
SpMin5_Bh.v.	numeric	21 unique values 0 missing
C.006	numeric	3 unique values 0 missing
CATS2D_09_AL	numeric	13 unique values 0 missing
IC3	numeric	23 unique values 0 missing
JGI10	numeric	8 unique values 0 missing
JGI3	numeric	15 unique values 0 missing
JGI4	numeric	19 unique values 0 missing
NssCH2	numeric	8 unique values 0 missing
P_VSA_LogP_2	numeric	10 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

299

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

298

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.67

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.33

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.52

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.15

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.

Quartile1SkewnessOfNumericAtts

-0.1

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.37

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

2.6

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

Quartile2MeansOfNumericAtts

3.6

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

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

0.89

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

Quartile2StdDevOfNumericAtts

0.95

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

14.23

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

15.25

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

3.2

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

7.96

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

AutoCorrelation

0.54

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

455.88

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

10.31

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

28.04

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

41728.93

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

5.26

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

94276.78

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

6.81

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

1.43

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

1014.98

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.28