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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6068

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: CHEMBL6068 (TID: 102876), and it has 42 rows and 310 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.

312 features

pXC50 (target)	numeric	41 unique values 0 missing
molecule_id (row identifier)	nominal	42 unique values 0 missing
X2v	numeric	41 unique values 0 missing
SpMin3_Bh.s.	numeric	40 unique values 0 missing
X3v	numeric	42 unique values 0 missing
D.Dtr05	numeric	22 unique values 0 missing
SM14_EA.ed.	numeric	33 unique values 0 missing
MPC07	numeric	31 unique values 0 missing
SM15_EA.ed.	numeric	33 unique values 0 missing
MPC08	numeric	29 unique values 0 missing
Eig03_AEA.bo.	numeric	34 unique values 0 missing
Eta_betaS_A	numeric	24 unique values 0 missing
Eig03_EA	numeric	35 unique values 0 missing
JGI5	numeric	26 unique values 0 missing
Eig04_AEA.ed.	numeric	33 unique values 0 missing
ATSC7m	numeric	42 unique values 0 missing
Eig08_AEA.dm.	numeric	30 unique values 0 missing
ATSC7p	numeric	42 unique values 0 missing
GATS8p	numeric	30 unique values 0 missing
ATSC7v	numeric	42 unique values 0 missing
GMTIV	numeric	39 unique values 0 missing
CATS2D_09_AL	numeric	5 unique values 0 missing
S1K	numeric	38 unique values 0 missing
ZM2Per	numeric	39 unique values 0 missing
SdO	numeric	42 unique values 0 missing
nR05	numeric	3 unique values 0 missing
SM11_AEA.bo.	numeric	35 unique values 0 missing
ON0V	numeric	36 unique values 0 missing
SPI	numeric	35 unique values 0 missing
SpMin3_Bh.m.	numeric	37 unique values 0 missing
D.Dtr09	numeric	12 unique values 0 missing
SRW05	numeric	3 unique values 0 missing
ATS2m	numeric	41 unique values 0 missing
SRW07	numeric	5 unique values 0 missing
CENT	numeric	33 unique values 0 missing
SRW09	numeric	12 unique values 0 missing
Dz	numeric	37 unique values 0 missing
SpMin5_Bh.s.	numeric	22 unique values 0 missing
Eig03_EA.bo.	numeric	35 unique values 0 missing
GATS1s	numeric	40 unique values 0 missing
Eig04_EA.ed.	numeric	33 unique values 0 missing
SAdon	numeric	12 unique values 0 missing
S0K	numeric	29 unique values 0 missing
GGI6	numeric	26 unique values 0 missing
SM13_AEA.dm.	numeric	33 unique values 0 missing
P_VSA_LogP_7	numeric	25 unique values 0 missing
SM13_AEA.ri.	numeric	35 unique values 0 missing
X2A	numeric	28 unique values 0 missing
SMTIV	numeric	39 unique values 0 missing
ATS1p	numeric	39 unique values 0 missing
X2	numeric	35 unique values 0 missing
ATS2p	numeric	39 unique values 0 missing
SpMin4_Bh.p.	numeric	37 unique values 0 missing
GGI4	numeric	34 unique values 0 missing
AECC	numeric	34 unique values 0 missing
SpMax4_Bh.p.	numeric	35 unique values 0 missing
HVcpx	numeric	35 unique values 0 missing
SpMax4_Bh.v.	numeric	33 unique values 0 missing
IDE	numeric	35 unique values 0 missing
SpMin4_Bh.e.	numeric	29 unique values 0 missing
GATS7s	numeric	39 unique values 0 missing
ATS4v	numeric	41 unique values 0 missing
Eig12_AEA.dm.	numeric	24 unique values 0 missing
ATS5p	numeric	42 unique values 0 missing
Eta_C_A	numeric	41 unique values 0 missing
ATS5v	numeric	42 unique values 0 missing
SpMax1_Bh.i.	numeric	36 unique values 0 missing
ATS6p	numeric	42 unique values 0 missing
PW4	numeric	27 unique values 0 missing
ATS6v	numeric	42 unique values 0 missing
Chi1_AEA.bo.	numeric	35 unique values 0 missing
ATSC5i	numeric	42 unique values 0 missing
Chi1_AEA.dm.	numeric	35 unique values 0 missing
Eig04_AEA.dm.	numeric	35 unique values 0 missing
Chi1_AEA.ed.	numeric	35 unique values 0 missing
Eig07_AEA.ed.	numeric	25 unique values 0 missing
Chi1_AEA.ri.	numeric	35 unique values 0 missing
Eig07_EA.ed.	numeric	25 unique values 0 missing
Chi1_EA	numeric	35 unique values 0 missing
MPC03	numeric	27 unique values 0 missing
AAC	numeric	36 unique values 0 missing
MPC04	numeric	26 unique values 0 missing
ALOGP	numeric	41 unique values 0 missing
MPC06	numeric	32 unique values 0 missing
ALOGP2	numeric	41 unique values 0 missing
MWC04	numeric	32 unique values 0 missing
AMW	numeric	41 unique values 0 missing
MWC05	numeric	33 unique values 0 missing
ARR	numeric	23 unique values 0 missing
SM02_AEA.ri.	numeric	25 unique values 0 missing
ATS1e	numeric	39 unique values 0 missing
X5	numeric	35 unique values 0 missing
ATS1i	numeric	41 unique values 0 missing
ATS7i	numeric	38 unique values 0 missing
ATS1m	numeric	40 unique values 0 missing
SpMin3_Bh.p.	numeric	38 unique values 0 missing
ATS1s	numeric	39 unique values 0 missing
SpMin3_Bh.v.	numeric	37 unique values 0 missing
ATS2e	numeric	41 unique values 0 missing
Chi0_EA.dm.	numeric	38 unique values 0 missing
ATS2i	numeric	38 unique values 0 missing
P_VSA_s_3	numeric	40 unique values 0 missing
ATS2s	numeric	42 unique values 0 missing
ATSC3p	numeric	41 unique values 0 missing
ATS3e	numeric	40 unique values 0 missing
ATS8s	numeric	33 unique values 0 missing
ATS3i	numeric	42 unique values 0 missing
MATS4i	numeric	39 unique values 0 missing
ATS3m	numeric	42 unique values 0 missing
MWC09	numeric	35 unique values 0 missing
ATS3p	numeric	42 unique values 0 missing
MWC10	numeric	35 unique values 0 missing
ON1V	numeric	39 unique values 0 missing
SpMin4_Bh.m.	numeric	35 unique values 0 missing
SpMin4_Bh.s.	numeric	22 unique values 0 missing
TWC	numeric	35 unique values 0 missing
Hy	numeric	37 unique values 0 missing
Eig05_AEA.dm.	numeric	38 unique values 0 missing
Eig06_AEA.dm.	numeric	42 unique values 0 missing
SpMax5_Bh.v.	numeric	39 unique values 0 missing
SpMin6_Bh.s.	numeric	9 unique values 0 missing
X3A	numeric	27 unique values 0 missing
CATS2D_02_AL	numeric	10 unique values 0 missing
X5sol	numeric	37 unique values 0 missing
MATS1s	numeric	36 unique values 0 missing
MATS1v	numeric	37 unique values 0 missing
ATS7p	numeric	38 unique values 0 missing
ATS8p	numeric	33 unique values 0 missing
ATSC7i	numeric	42 unique values 0 missing
ATSC8i	numeric	38 unique values 0 missing
Chi0_EA.ed.	numeric	35 unique values 0 missing
Chi1_EA.ed.	numeric	35 unique values 0 missing
CSI	numeric	33 unique values 0 missing
ECC	numeric	34 unique values 0 missing
Eig08_AEA.ri.	numeric	24 unique values 0 missing
Eig09_AEA.ri.	numeric	23 unique values 0 missing
Eig09_EA	numeric	19 unique values 0 missing
Eig10_EA.ed.	numeric	25 unique values 0 missing
Eig12_AEA.bo.	numeric	25 unique values 0 missing
Eig13_AEA.bo.	numeric	25 unique values 0 missing
MATS1i	numeric	40 unique values 0 missing
MPC09	numeric	21 unique values 0 missing
RDCHI	numeric	34 unique values 0 missing
SM03_AEA.dm.	numeric	19 unique values 0 missing
SM05_AEA.ri.	numeric	25 unique values 0 missing
Sp	numeric	41 unique values 0 missing
SpMax5_Bh.p.	numeric	40 unique values 0 missing
SpMax7_Bh.p.	numeric	32 unique values 0 missing
SpMax7_Bh.v.	numeric	31 unique values 0 missing
SpMin3_Bh.e.	numeric	41 unique values 0 missing
SpMin3_Bh.i.	numeric	40 unique values 0 missing
SpMin5_Bh.e.	numeric	39 unique values 0 missing
SpMin5_Bh.i.	numeric	39 unique values 0 missing
SpMin6_Bh.e.	numeric	35 unique values 0 missing
SpMin6_Bh.i.	numeric	34 unique values 0 missing
SpMin6_Bh.m.	numeric	31 unique values 0 missing
SpMin6_Bh.p.	numeric	37 unique values 0 missing
SpMin6_Bh.v.	numeric	37 unique values 0 missing
SpMin7_Bh.e.	numeric	23 unique values 0 missing
SpMin7_Bh.i.	numeric	23 unique values 0 missing
TIC2	numeric	39 unique values 0 missing
TIC3	numeric	39 unique values 0 missing
TIC4	numeric	38 unique values 0 missing
TPC	numeric	32 unique values 0 missing
VAR	numeric	26 unique values 0 missing
Wap	numeric	33 unique values 0 missing
X1Kup	numeric	41 unique values 0 missing
X1MulPer	numeric	38 unique values 0 missing
X1Per	numeric	39 unique values 0 missing
Eig09_AEA.dm.	numeric	26 unique values 0 missing
ATS7m	numeric	38 unique values 0 missing
ATS7e	numeric	38 unique values 0 missing
ATSC6e	numeric	42 unique values 0 missing
SpDiam_AEA.bo.	numeric	31 unique values 0 missing
GATS8v	numeric	31 unique values 0 missing
ATS4p	numeric	42 unique values 0 missing
ATS6e	numeric	42 unique values 0 missing
ATS6i	numeric	42 unique values 0 missing
ATSC6i	numeric	42 unique values 0 missing
Eta_C	numeric	42 unique values 0 missing
piPC06	numeric	33 unique values 0 missing
ATSC1p	numeric	41 unique values 0 missing
ATSC2p	numeric	41 unique values 0 missing
ATSC6p	numeric	41 unique values 0 missing
Eta_L	numeric	42 unique values 0 missing
MPC05	numeric	31 unique values 0 missing
SpMax4_Bh.e.	numeric	36 unique values 0 missing
CATS2D_00_DD	numeric	4 unique values 0 missing
CATS2D_00_DP	numeric	4 unique values 0 missing
CATS2D_00_PP	numeric	4 unique values 0 missing
GATS3v	numeric	38 unique values 0 missing
GGI7	numeric	21 unique values 0 missing
NsNH2	numeric	4 unique values 0 missing
SsNH2	numeric	42 unique values 0 missing
Eig10_AEA.dm.	numeric	29 unique values 0 missing
AMR	numeric	41 unique values 0 missing
ATS1v	numeric	39 unique values 0 missing
ATS2v	numeric	40 unique values 0 missing
ATS7v	numeric	38 unique values 0 missing
ATSC8p	numeric	39 unique values 0 missing
Chi0_EA.bo.	numeric	34 unique values 0 missing
Eig09_AEA.ed.	numeric	22 unique values 0 missing
Eig10_AEA.bo.	numeric	30 unique values 0 missing
Eig10_AEA.ed.	numeric	26 unique values 0 missing
Eig11_AEA.ed.	numeric	27 unique values 0 missing
Eta_alpha	numeric	39 unique values 0 missing
Psi_i_0	numeric	41 unique values 0 missing
Psi_i_1	numeric	42 unique values 0 missing
SAtot	numeric	41 unique values 0 missing
SpMax4_Bh.i.	numeric	36 unique values 0 missing
SpMax7_Bh.m.	numeric	28 unique values 0 missing
SpMin7_Bh.v.	numeric	32 unique values 0 missing
Sv	numeric	41 unique values 0 missing
VvdwMG	numeric	40 unique values 0 missing
VvdwZAZ	numeric	41 unique values 0 missing
Vx	numeric	40 unique values 0 missing
X0v	numeric	41 unique values 0 missing
X1sol	numeric	37 unique values 0 missing
X1v	numeric	41 unique values 0 missing
X3	numeric	35 unique values 0 missing
X3sol	numeric	37 unique values 0 missing
X1A	numeric	25 unique values 0 missing
X4sol	numeric	37 unique values 0 missing
ZM2MulPer	numeric	39 unique values 0 missing
ZM2V	numeric	36 unique values 0 missing
PW5	numeric	26 unique values 0 missing
SM03_EA.ri.	numeric	33 unique values 0 missing
ATSC6v	numeric	42 unique values 0 missing
CATS2D_06_LL	numeric	9 unique values 0 missing
SpMax5_Bh.m.	numeric	40 unique values 0 missing
SpMin2_Bh.m.	numeric	38 unique values 0 missing
Eig08_AEA.ed.	numeric	23 unique values 0 missing
Eig13_AEA.ed.	numeric	20 unique values 0 missing
IDDE	numeric	34 unique values 0 missing
MWC03	numeric	32 unique values 0 missing
MWC06	numeric	35 unique values 0 missing
MWC07	numeric	34 unique values 0 missing
MWC08	numeric	35 unique values 0 missing
Pol	numeric	22 unique values 0 missing
Qindex	numeric	14 unique values 0 missing
RDSQ	numeric	35 unique values 0 missing
SpAD_AEA.ed.	numeric	35 unique values 0 missing
SRW08	numeric	35 unique values 0 missing
X4	numeric	35 unique values 0 missing
ZM2	numeric	32 unique values 0 missing
ZM2Mad	numeric	42 unique values 0 missing
IC2	numeric	39 unique values 0 missing
GATS7e	numeric	38 unique values 0 missing
MATS7i	numeric	41 unique values 0 missing
SpDiam_AEA.ri.	numeric	35 unique values 0 missing
X4v	numeric	42 unique values 0 missing
Eig03_AEA.dm.	numeric	40 unique values 0 missing
GGI1	numeric	13 unique values 0 missing
SpMin2_Bh.p.	numeric	36 unique values 0 missing
ATS3v	numeric	42 unique values 0 missing
GATS3i	numeric	40 unique values 0 missing
SpMin5_Bh.p.	numeric	40 unique values 0 missing
SpMin5_Bh.v.	numeric	38 unique values 0 missing
IC3	numeric	39 unique values 0 missing
Eig03_AEA.ri.	numeric	41 unique values 0 missing
Eig03_EA.ri.	numeric	41 unique values 0 missing
MATS3v	numeric	40 unique values 0 missing
ATSC1i	numeric	39 unique values 0 missing
Eig08_EA.ed.	numeric	24 unique values 0 missing
SM03_AEA.ri.	numeric	24 unique values 0 missing
Psi_e_A	numeric	39 unique values 0 missing
Psi_i_A	numeric	39 unique values 0 missing
CATS2D_02_PL	numeric	3 unique values 0 missing
CATS2D_03_PL	numeric	6 unique values 0 missing
X2sol	numeric	37 unique values 0 missing
ZM1Kup	numeric	41 unique values 0 missing
ZM1MulPer	numeric	39 unique values 0 missing
ZM1Per	numeric	39 unique values 0 missing
ZM1V	numeric	34 unique values 0 missing
ZM2Kup	numeric	42 unique values 0 missing
SpMin4_Bh.i.	numeric	32 unique values 0 missing
Eta_FL	numeric	40 unique values 0 missing
GGI3	numeric	26 unique values 0 missing
MATS1p	numeric	36 unique values 0 missing
SM07_EA.ri.	numeric	41 unique values 0 missing
SM08_EA.ri.	numeric	41 unique values 0 missing
SM09_EA.ri.	numeric	39 unique values 0 missing
SM10_EA.ri.	numeric	42 unique values 0 missing
SM11_EA.ri.	numeric	41 unique values 0 missing
SM12_EA.ri.	numeric	41 unique values 0 missing
CATS2D_05_LL	numeric	9 unique values 0 missing
SpAD_AEA.bo.	numeric	35 unique values 0 missing
SpAD_AEA.ri.	numeric	42 unique values 0 missing
SpAD_EA	numeric	35 unique values 0 missing
SpAD_EA.ed.	numeric	35 unique values 0 missing
SpMaxA_AEA.dm.	numeric	28 unique values 0 missing
SRW06	numeric	33 unique values 0 missing
SpDiam_EA.ed.	numeric	35 unique values 0 missing
Chi1_EA.dm.	numeric	39 unique values 0 missing
P_VSA_MR_5	numeric	30 unique values 0 missing
Eig03_EA.ed.	numeric	35 unique values 0 missing
Eig11_AEA.ri.	numeric	28 unique values 0 missing
Eig11_EA	numeric	23 unique values 0 missing
Eig11_EA.ed.	numeric	23 unique values 0 missing
Eig11_EA.ri.	numeric	31 unique values 0 missing
nCIR	numeric	6 unique values 0 missing
piPC08	numeric	30 unique values 0 missing
SM05_AEA.dm.	numeric	23 unique values 0 missing
SM06_AEA.ri.	numeric	23 unique values 0 missing
SM12_AEA.dm.	numeric	35 unique values 0 missing
MATS3i	numeric	40 unique values 0 missing
MATS8i	numeric	37 unique values 0 missing
P_VSA_LogP_1	numeric	8 unique values 0 missing
CATS2D_03_AL	numeric	11 unique values 0 missing
Eig10_EA.bo.	numeric	32 unique values 0 missing
SRW10	numeric	35 unique values 0 missing
X5v	numeric	42 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

312

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

311

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

2.52

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

0.59

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

8609.96

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.3

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.71

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

1.08

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

-0.63

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

91.89

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.08

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.39

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

AutoCorrelation

0.34

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-1.04

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

Dimensionality

7.43

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.33

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.28

Second quartile (Median) of means 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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

73.54

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

0.35

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.08

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.89

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

MaxKurtosisOfNumericAtts

6.41

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.86

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

10978.5

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

-0.49

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

8.35

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.92

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.

Show all 62 properties