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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3674

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: CHEMBL3674 (TID: 20132), and it has 32 rows and 290 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.

292 features

pXC50 (target)	numeric	19 unique values 0 missing
molecule_id (row identifier)	nominal	32 unique values 0 missing
SpMax_AEA.bo.	numeric	20 unique values 0 missing
ATSC7m	numeric	32 unique values 0 missing
SpMax_EA.bo.	numeric	18 unique values 0 missing
ATSC7v	numeric	32 unique values 0 missing
SsCl	numeric	7 unique values 0 missing
BLTA96	numeric	27 unique values 0 missing
X.	numeric	8 unique values 0 missing
BLTD48	numeric	27 unique values 0 missing
SdO	numeric	30 unique values 0 missing
BLTF96	numeric	27 unique values 0 missing
ATSC4v	numeric	32 unique values 0 missing
MLOGP	numeric	27 unique values 0 missing
nH	numeric	19 unique values 0 missing
MLOGP2	numeric	27 unique values 0 missing
P_VSA_e_1	numeric	20 unique values 0 missing
P_VSA_i_3	numeric	30 unique values 0 missing
P_VSA_LogP_7	numeric	20 unique values 0 missing
SpMin3_Bh.s.	numeric	29 unique values 0 missing
P_VSA_m_1	numeric	20 unique values 0 missing
ATSC1m	numeric	32 unique values 0 missing
P_VSA_p_1	numeric	21 unique values 0 missing
ATSC5v	numeric	32 unique values 0 missing
P_VSA_s_2	numeric	20 unique values 0 missing
SIC0	numeric	30 unique values 0 missing
P_VSA_v_1	numeric	20 unique values 0 missing
SpMin4_Bh.s.	numeric	31 unique values 0 missing
SpMin4_Bh.p.	numeric	30 unique values 0 missing
MSD	numeric	22 unique values 0 missing
MATS4p	numeric	26 unique values 0 missing
MATS5e	numeric	30 unique values 0 missing
MATS4v	numeric	27 unique values 0 missing
ALOGP	numeric	32 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
ALOGP2	numeric	32 unique values 0 missing
H.	numeric	25 unique values 0 missing
ATS1e	numeric	30 unique values 0 missing
SsCH3	numeric	14 unique values 0 missing
ATS1i	numeric	31 unique values 0 missing
AMR	numeric	32 unique values 0 missing
ATS4e	numeric	32 unique values 0 missing
ATS1p	numeric	30 unique values 0 missing
ATS7e	numeric	29 unique values 0 missing
ATS1v	numeric	31 unique values 0 missing
ATS7i	numeric	31 unique values 0 missing
ATS2p	numeric	31 unique values 0 missing
ATS8e	numeric	29 unique values 0 missing
ATS2v	numeric	32 unique values 0 missing
ATS8i	numeric	32 unique values 0 missing
ATS3s	numeric	29 unique values 0 missing
ATSC8m	numeric	31 unique values 0 missing
ATS6p	numeric	31 unique values 0 missing
ATSC8v	numeric	32 unique values 0 missing
ATS6v	numeric	31 unique values 0 missing
CATS2D_09_LL	numeric	12 unique values 0 missing
ATS7m	numeric	30 unique values 0 missing
Eta_C	numeric	32 unique values 0 missing
ATS7p	numeric	30 unique values 0 missing
Eta_L	numeric	32 unique values 0 missing
ATS7s	numeric	31 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
ATS7v	numeric	31 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
ATS8m	numeric	29 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
ATS8s	numeric	30 unique values 0 missing
ISIZ	numeric	23 unique values 0 missing
ATS8v	numeric	31 unique values 0 missing
nAT	numeric	23 unique values 0 missing
BID	numeric	19 unique values 0 missing
nBT	numeric	24 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
ON0V	numeric	31 unique values 0 missing
PHI	numeric	26 unique values 0 missing
S1K	numeric	25 unique values 0 missing
S2K	numeric	26 unique values 0 missing
SAtot	numeric	32 unique values 0 missing
Se	numeric	30 unique values 0 missing
Sp	numeric	30 unique values 0 missing
SpMax1_Bh.m.	numeric	23 unique values 0 missing
SpMax8_Bh.i.	numeric	19 unique values 0 missing
SRW07	numeric	7 unique values 0 missing
SRW09	numeric	9 unique values 0 missing
TIC5	numeric	28 unique values 0 missing
Uindex	numeric	22 unique values 0 missing
VvdwMG	numeric	27 unique values 0 missing
VvdwZAZ	numeric	30 unique values 0 missing
Vx	numeric	27 unique values 0 missing
X0Av	numeric	26 unique values 0 missing
X1Kup	numeric	31 unique values 0 missing
X1MulPer	numeric	32 unique values 0 missing
X1Per	numeric	32 unique values 0 missing
HVcpx	numeric	22 unique values 0 missing
ATS3i	numeric	31 unique values 0 missing
ATSC2m	numeric	32 unique values 0 missing
ATSC2v	numeric	32 unique values 0 missing
ATSC6v	numeric	32 unique values 0 missing
SpMin4_Bh.m.	numeric	29 unique values 0 missing
ATSC7e	numeric	31 unique values 0 missing
CATS2D_09_NL	numeric	5 unique values 0 missing
Eig03_EA.dm.	numeric	5 unique values 0 missing
Eig04_AEA.dm.	numeric	25 unique values 0 missing
JGI10	numeric	8 unique values 0 missing
MATS7i	numeric	30 unique values 0 missing
SpMAD_EA.bo.	numeric	23 unique values 0 missing
SpMin3_Bh.m.	numeric	22 unique values 0 missing
SpMin3_Bh.p.	numeric	26 unique values 0 missing
X3A	numeric	18 unique values 0 missing
SpMaxA_EA.ed.	numeric	21 unique values 0 missing
ON1V	numeric	32 unique values 0 missing
CIC0	numeric	30 unique values 0 missing
AECC	numeric	22 unique values 0 missing
IDE	numeric	22 unique values 0 missing
P_VSA_MR_1	numeric	21 unique values 0 missing
ATSC1v	numeric	32 unique values 0 missing
BIC0	numeric	27 unique values 0 missing
GATS4p	numeric	29 unique values 0 missing
JGT	numeric	22 unique values 0 missing
SpMAD_AEA.ed.	numeric	21 unique values 0 missing
ATS2i	numeric	32 unique values 0 missing
ATSC2p	numeric	32 unique values 0 missing
RDCHI	numeric	22 unique values 0 missing
DECC	numeric	22 unique values 0 missing
ICR	numeric	20 unique values 0 missing
GGI10	numeric	15 unique values 0 missing
JGI6	numeric	13 unique values 0 missing
ATS2e	numeric	31 unique values 0 missing
ATS3e	numeric	31 unique values 0 missing
ATS4i	numeric	31 unique values 0 missing
Si	numeric	30 unique values 0 missing
SpMax5_Bh.i.	numeric	27 unique values 0 missing
SpMax5_Bh.p.	numeric	27 unique values 0 missing
SpMin5_Bh.m.	numeric	25 unique values 0 missing
SpMin5_Bh.s.	numeric	24 unique values 0 missing
SpMin8_Bh.m.	numeric	23 unique values 0 missing
SpMin8_Bh.p.	numeric	19 unique values 0 missing
SpMin8_Bh.s.	numeric	25 unique values 0 missing
SpMin8_Bh.v.	numeric	23 unique values 0 missing
SpMax6_Bh.e.	numeric	21 unique values 0 missing
SpMax6_Bh.i.	numeric	22 unique values 0 missing
SpMin6_Bh.e.	numeric	21 unique values 0 missing
SpMin6_Bh.i.	numeric	22 unique values 0 missing
VAR	numeric	20 unique values 0 missing
JGI7	numeric	11 unique values 0 missing
RBN	numeric	9 unique values 0 missing
S3K	numeric	26 unique values 0 missing
ATSC3m	numeric	32 unique values 0 missing
ATS8p	numeric	32 unique values 0 missing
ATSC4m	numeric	32 unique values 0 missing
ATSC7i	numeric	31 unique values 0 missing
ATSC7p	numeric	32 unique values 0 missing
ATSC8i	numeric	32 unique values 0 missing
ATSC8p	numeric	32 unique values 0 missing
BLI	numeric	29 unique values 0 missing
CATS2D_08_LL	numeric	17 unique values 0 missing
Eig03_AEA.bo.	numeric	24 unique values 0 missing
Eig03_AEA.ri.	numeric	28 unique values 0 missing
Eig03_EA	numeric	22 unique values 0 missing
SM11_AEA.bo.	numeric	22 unique values 0 missing
SpMax8_Bh.e.	numeric	21 unique values 0 missing
SpMin8_Bh.i.	numeric	24 unique values 0 missing
SssCH2	numeric	28 unique values 0 missing
Sv	numeric	30 unique values 0 missing
TIC2	numeric	32 unique values 0 missing
TIC3	numeric	32 unique values 0 missing
TIC4	numeric	32 unique values 0 missing
X1Av	numeric	24 unique values 0 missing
GATS4s	numeric	31 unique values 0 missing
JGI2	numeric	18 unique values 0 missing
MATS4m	numeric	31 unique values 0 missing
ATSC1p	numeric	32 unique values 0 missing
CATS2D_01_LL	numeric	14 unique values 0 missing
CIC2	numeric	31 unique values 0 missing
CIC3	numeric	30 unique values 0 missing
GATS4m	numeric	32 unique values 0 missing
JGI8	numeric	12 unique values 0 missing
SIC3	numeric	27 unique values 0 missing
SpMax5_Bh.e.	numeric	27 unique values 0 missing
SpMax5_Bh.v.	numeric	28 unique values 0 missing
SpMin2_Bh.m.	numeric	20 unique values 0 missing
SpMin4_Bh.e.	numeric	29 unique values 0 missing
SpMin4_Bh.i.	numeric	28 unique values 0 missing
SpMin4_Bh.v.	numeric	31 unique values 0 missing
SpMin5_Bh.e.	numeric	25 unique values 0 missing
SpMin5_Bh.i.	numeric	21 unique values 0 missing
SpMin5_Bh.p.	numeric	28 unique values 0 missing
SpMin5_Bh.v.	numeric	25 unique values 0 missing
SpMax8_Bh.m.	numeric	24 unique values 0 missing
SpMaxA_AEA.dm.	numeric	23 unique values 0 missing
ATS5e	numeric	32 unique values 0 missing
ATS6i	numeric	31 unique values 0 missing
ATSC3i	numeric	32 unique values 0 missing
GATS2m	numeric	30 unique values 0 missing
SpMax6_Bh.v.	numeric	20 unique values 0 missing
Eig07_AEA.ri.	numeric	28 unique values 0 missing
BIC1	numeric	27 unique values 0 missing
GATS5v	numeric	32 unique values 0 missing
SIC2	numeric	31 unique values 0 missing
ATSC3v	numeric	32 unique values 0 missing
ATS1s	numeric	31 unique values 0 missing
CENT	numeric	22 unique values 0 missing
Chi0_EA.ed.	numeric	22 unique values 0 missing
Chi1_EA.bo.	numeric	24 unique values 0 missing
Chi1_EA.ed.	numeric	22 unique values 0 missing
CID	numeric	21 unique values 0 missing
D.Dtr06	numeric	20 unique values 0 missing
Dz	numeric	24 unique values 0 missing
Eta_epsi	numeric	30 unique values 0 missing
GMTI	numeric	22 unique values 0 missing
IDET	numeric	22 unique values 0 missing
IDMT	numeric	22 unique values 0 missing
IVDM	numeric	21 unique values 0 missing
LPRS	numeric	22 unique values 0 missing
SMTI	numeric	22 unique values 0 missing
SMTIV	numeric	31 unique values 0 missing
SpMax6_Bh.m.	numeric	20 unique values 0 missing
SpMaxA_AEA.bo.	numeric	21 unique values 0 missing
SpMaxA_AEA.ri.	numeric	21 unique values 0 missing
SpMaxA_EA	numeric	19 unique values 0 missing
SpMaxA_EA.ri.	numeric	23 unique values 0 missing
X1	numeric	22 unique values 0 missing
X1sol	numeric	21 unique values 0 missing
XMOD	numeric	29 unique values 0 missing
Xu	numeric	22 unique values 0 missing
CATS2D_03_LL	numeric	13 unique values 0 missing
SIC1	numeric	31 unique values 0 missing
MATS5s	numeric	29 unique values 0 missing
SpMin7_Bh.m.	numeric	23 unique values 0 missing
SpMin7_Bh.s.	numeric	23 unique values 0 missing
SpMax3_Bh.i.	numeric	13 unique values 0 missing
SpMin8_Bh.e.	numeric	22 unique values 0 missing
Eig12_EA.bo.	numeric	20 unique values 0 missing
Eta_epsi_A	numeric	28 unique values 0 missing
JGI1	numeric	17 unique values 0 missing
Me	numeric	23 unique values 0 missing
O.	numeric	27 unique values 0 missing
ATS5i	numeric	32 unique values 0 missing
ATSC1i	numeric	30 unique values 0 missing
CIC1	numeric	30 unique values 0 missing
SpMax6_Bh.p.	numeric	18 unique values 0 missing
SpMAD_AEA.dm.	numeric	24 unique values 0 missing
SpMin6_Bh.v.	numeric	23 unique values 0 missing
GATS1m	numeric	29 unique values 0 missing
P_VSA_MR_5	numeric	24 unique values 0 missing
ATS6e	numeric	29 unique values 0 missing
Eig03_EA.bo.	numeric	21 unique values 0 missing
Eta_alpha_A	numeric	17 unique values 0 missing
SM13_AEA.ri.	numeric	21 unique values 0 missing
CATS2D_04_AN	numeric	3 unique values 0 missing
CATS2D_05_AA	numeric	4 unique values 0 missing
GATS3m	numeric	28 unique values 0 missing
C.026	numeric	5 unique values 0 missing
Chi0_EA.dm.	numeric	26 unique values 0 missing
Cl.089	numeric	3 unique values 0 missing
D.Dtr09	numeric	7 unique values 0 missing
Eig01_AEA.bo.	numeric	20 unique values 0 missing
Eig01_EA.bo.	numeric	18 unique values 0 missing
GATS4v	numeric	31 unique values 0 missing
JGI3	numeric	17 unique values 0 missing
MATS5v	numeric	31 unique values 0 missing
MATS7p	numeric	30 unique values 0 missing
NaaaC	numeric	3 unique values 0 missing
nArOR	numeric	3 unique values 0 missing
nArX	numeric	4 unique values 0 missing
nCb.	numeric	6 unique values 0 missing
nCL	numeric	3 unique values 0 missing
nR09	numeric	3 unique values 0 missing
NsCl	numeric	3 unique values 0 missing
NssO	numeric	4 unique values 0 missing
nX	numeric	4 unique values 0 missing
P_VSA_e_4	numeric	3 unique values 0 missing
P_VSA_LogP_8	numeric	4 unique values 0 missing
P_VSA_MR_7	numeric	8 unique values 0 missing
P_VSA_s_6	numeric	19 unique values 0 missing
Rbrid	numeric	3 unique values 0 missing
RCI	numeric	6 unique values 0 missing
RFD	numeric	5 unique values 0 missing
SM07_EA.bo.	numeric	20 unique values 0 missing
SM08_EA.bo.	numeric	22 unique values 0 missing
SM09_EA.bo.	numeric	21 unique values 0 missing
SM10_EA.bo.	numeric	22 unique values 0 missing
SM11_AEA.ri.	numeric	18 unique values 0 missing
SM11_EA.bo.	numeric	21 unique values 0 missing
SM12_EA.bo.	numeric	22 unique values 0 missing
SM13_EA.bo.	numeric	21 unique values 0 missing
SM14_EA.bo.	numeric	22 unique values 0 missing
SM15_EA.bo.	numeric	21 unique values 0 missing
SpDiam_AEA.bo.	numeric	23 unique values 0 missing
SpDiam_EA.bo.	numeric	19 unique values 0 missing
SpMax1_Bh.p.	numeric	22 unique values 0 missing
SpMax1_Bh.v.	numeric	25 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

292

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

291

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

21.82

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-5.69

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

1.84

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

23413.84

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

12.79

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

99.66

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

-3.17

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.34

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.47

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.38

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

3.26

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

MaxStdDevOfNumericAtts

11974.24

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.83

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

0.97

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

1.18

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

266.17

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.83

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.03

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.2

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

9.13

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.16

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

-0.21

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

123.14

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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