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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5368

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: CHEMBL5368 (TID: 100935), and it has 47 rows and 242 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.

244 features

pXC50 (target)	numeric	42 unique values 0 missing
molecule_id (row identifier)	nominal	47 unique values 0 missing
SpMin1_Bh.e.	numeric	35 unique values 0 missing
SpMin1_Bh.i.	numeric	34 unique values 0 missing
SpMax8_Bh.v.	numeric	40 unique values 0 missing
Eta_sh_p	numeric	34 unique values 0 missing
SpMin1_Bh.m.	numeric	39 unique values 0 missing
SpMin6_Bh.v.	numeric	38 unique values 0 missing
CATS2D_03_DL	numeric	8 unique values 0 missing
SpDiam_AEA.ed.	numeric	37 unique values 0 missing
SpMin7_Bh.s.	numeric	34 unique values 0 missing
Chi0_EA.ed.	numeric	44 unique values 0 missing
ICR	numeric	39 unique values 0 missing
MATS1m	numeric	33 unique values 0 missing
SpMin7_Bh.p.	numeric	37 unique values 0 missing
Chi0_EA.dm.	numeric	45 unique values 0 missing
Chi1_EA.ed.	numeric	43 unique values 0 missing
SpMin3_Bh.m.	numeric	43 unique values 0 missing
SpMin3_Bh.p.	numeric	47 unique values 0 missing
SpMin3_Bh.v.	numeric	44 unique values 0 missing
CATS2D_01_LL	numeric	17 unique values 0 missing
D.Dtr06	numeric	44 unique values 0 missing
ATS1e	numeric	43 unique values 0 missing
ATS1i	numeric	42 unique values 0 missing
ISIZ	numeric	25 unique values 0 missing
nAT	numeric	25 unique values 0 missing
nBT	numeric	27 unique values 0 missing
ON0V	numeric	40 unique values 0 missing
Se	numeric	42 unique values 0 missing
Si	numeric	42 unique values 0 missing
SpMin6_Bh.p.	numeric	34 unique values 0 missing
TIC2	numeric	46 unique values 0 missing
TIC3	numeric	46 unique values 0 missing
SpMin4_Bh.m.	numeric	43 unique values 0 missing
SpMin1_Bh.v.	numeric	37 unique values 0 missing
IDDE	numeric	39 unique values 0 missing
SpMin6_Bh.m.	numeric	39 unique values 0 missing
H.052	numeric	9 unique values 0 missing
CIC0	numeric	41 unique values 0 missing
SpMin5_Bh.s.	numeric	42 unique values 0 missing
GMTI	numeric	44 unique values 0 missing
S3K	numeric	47 unique values 0 missing
IC4	numeric	44 unique values 0 missing
IC5	numeric	43 unique values 0 missing
Eig15_AEA.ed.	numeric	36 unique values 0 missing
SpMax8_Bh.e.	numeric	40 unique values 0 missing
SpMax8_Bh.i.	numeric	39 unique values 0 missing
SpMin8_Bh.p.	numeric	38 unique values 0 missing
TIC5	numeric	43 unique values 0 missing
SpMin1_Bh.p.	numeric	35 unique values 0 missing
Eig08_EA.ed.	numeric	39 unique values 0 missing
SM03_AEA.ri.	numeric	39 unique values 0 missing
Eig02_AEA.ed.	numeric	41 unique values 0 missing
Eig02_AEA.ri.	numeric	43 unique values 0 missing
Eig02_EA	numeric	43 unique values 0 missing
Eig02_EA.ed.	numeric	42 unique values 0 missing
SM10_AEA.bo.	numeric	43 unique values 0 missing
SM11_AEA.dm.	numeric	42 unique values 0 missing
ATS2e	numeric	45 unique values 0 missing
ATS2i	numeric	46 unique values 0 missing
ATS3e	numeric	46 unique values 0 missing
ATS3i	numeric	45 unique values 0 missing
ATS8e	numeric	47 unique values 0 missing
ATSC2i	numeric	43 unique values 0 missing
ATSC6v	numeric	47 unique values 0 missing
TIC4	numeric	44 unique values 0 missing
CSI	numeric	43 unique values 0 missing
Psi_i_0	numeric	45 unique values 0 missing
RDCHI	numeric	43 unique values 0 missing
SpMax4_Bh.p.	numeric	46 unique values 0 missing
SpMax4_Bh.v.	numeric	45 unique values 0 missing
SpMin3_Bh.e.	numeric	45 unique values 0 missing
SpMin7_Bh.m.	numeric	39 unique values 0 missing
Vindex	numeric	37 unique values 0 missing
Yindex	numeric	43 unique values 0 missing
TIC1	numeric	46 unique values 0 missing
Eig12_EA.bo.	numeric	40 unique values 0 missing
Chi0_EA.bo.	numeric	44 unique values 0 missing
Eig06_AEA.dm.	numeric	44 unique values 0 missing
SpMin8_Bh.e.	numeric	37 unique values 0 missing
SpMin8_Bh.i.	numeric	36 unique values 0 missing
X1Mad	numeric	47 unique values 0 missing
Eig08_AEA.dm.	numeric	38 unique values 0 missing
MATS3p	numeric	45 unique values 0 missing
D.Dtr10	numeric	26 unique values 0 missing
nCsp3	numeric	10 unique values 0 missing
Eig10_AEA.ed.	numeric	37 unique values 0 missing
Eig10_AEA.ri.	numeric	45 unique values 0 missing
Eig10_EA	numeric	35 unique values 0 missing
Eig10_EA.ed.	numeric	42 unique values 0 missing
Eig10_EA.ri.	numeric	45 unique values 0 missing
Eig14_AEA.ri.	numeric	36 unique values 0 missing
MPC09	numeric	38 unique values 0 missing
MWC09	numeric	44 unique values 0 missing
SM04_AEA.dm.	numeric	35 unique values 0 missing
SM05_AEA.ri.	numeric	42 unique values 0 missing
TWC	numeric	43 unique values 0 missing
ATS7e	numeric	45 unique values 0 missing
ATS8i	numeric	46 unique values 0 missing
ATSC7i	numeric	44 unique values 0 missing
ATSC8i	numeric	47 unique values 0 missing
SpMax8_Bh.p.	numeric	40 unique values 0 missing
SpMaxA_EA.bo.	numeric	33 unique values 0 missing
SpMin8_Bh.v.	numeric	38 unique values 0 missing
Eig02_EA.ri.	numeric	40 unique values 0 missing
GGI10	numeric	28 unique values 0 missing
SpMin1_Bh.s.	numeric	40 unique values 0 missing
Eig07_AEA.dm.	numeric	41 unique values 0 missing
JGI4	numeric	24 unique values 0 missing
JGI6	numeric	15 unique values 0 missing
JGI9	numeric	14 unique values 0 missing
JGT	numeric	42 unique values 0 missing
SIC0	numeric	35 unique values 0 missing
SpMax1_Bh.e.	numeric	38 unique values 0 missing
SpMax1_Bh.i.	numeric	37 unique values 0 missing
SpMAD_AEA.dm.	numeric	38 unique values 0 missing
Eig02_EA.bo.	numeric	38 unique values 0 missing
SM12_AEA.ri.	numeric	38 unique values 0 missing
Eig12_EA.ed.	numeric	40 unique values 0 missing
SM07_AEA.ri.	numeric	40 unique values 0 missing
AECC	numeric	38 unique values 0 missing
ATS2v	numeric	45 unique values 0 missing
ATSC8p	numeric	47 unique values 0 missing
Eig06_EA	numeric	42 unique values 0 missing
Eig07_EA	numeric	30 unique values 0 missing
Eig11_AEA.ed.	numeric	39 unique values 0 missing
IAC	numeric	41 unique values 0 missing
MPC03	numeric	32 unique values 0 missing
MPC04	numeric	32 unique values 0 missing
Psi_i_1	numeric	47 unique values 0 missing
SAtot	numeric	45 unique values 0 missing
SM14_AEA.bo.	numeric	42 unique values 0 missing
SM15_AEA.bo.	numeric	30 unique values 0 missing
SpMax4_Bh.e.	numeric	45 unique values 0 missing
SpMax4_Bh.i.	numeric	46 unique values 0 missing
SpMax6_Bh.i.	numeric	40 unique values 0 missing
SpMin4_Bh.i.	numeric	40 unique values 0 missing
TIC0	numeric	41 unique values 0 missing
VvdwZAZ	numeric	42 unique values 0 missing
X4	numeric	44 unique values 0 missing
Eig10_AEA.dm.	numeric	42 unique values 0 missing
MPC10	numeric	41 unique values 0 missing
MWC08	numeric	43 unique values 0 missing
SM04_EA.ri.	numeric	46 unique values 0 missing
Eta_sh_y	numeric	39 unique values 0 missing
nH	numeric	19 unique values 0 missing
ON1V	numeric	46 unique values 0 missing
ATS3v	numeric	47 unique values 0 missing
GGI9	numeric	31 unique values 0 missing
MPC05	numeric	39 unique values 0 missing
SpMin4_Bh.e.	numeric	41 unique values 0 missing
SpMin4_Bh.p.	numeric	42 unique values 0 missing
SpMin4_Bh.v.	numeric	39 unique values 0 missing
TPC	numeric	39 unique values 0 missing
Wap	numeric	43 unique values 0 missing
X5	numeric	44 unique values 0 missing
P_VSA_MR_2	numeric	17 unique values 0 missing
SpMin6_Bh.e.	numeric	41 unique values 0 missing
MATS6m	numeric	45 unique values 0 missing
Chi1_EA.bo.	numeric	44 unique values 0 missing
SpMin8_Bh.m.	numeric	39 unique values 0 missing
P_VSA_LogP_2	numeric	21 unique values 0 missing
DLS_04	numeric	7 unique values 0 missing
CIC3	numeric	46 unique values 0 missing
MATS3s	numeric	43 unique values 0 missing
SpMin7_Bh.v.	numeric	37 unique values 0 missing
P_VSA_e_1	numeric	17 unique values 0 missing
P_VSA_m_1	numeric	17 unique values 0 missing
P_VSA_s_2	numeric	21 unique values 0 missing
P_VSA_v_1	numeric	17 unique values 0 missing
ZM2Per	numeric	46 unique values 0 missing
ZM2V	numeric	42 unique values 0 missing
MATS6i	numeric	42 unique values 0 missing
NssCH2	numeric	9 unique values 0 missing
SpMax7_Bh.e.	numeric	41 unique values 0 missing
SpMax7_Bh.i.	numeric	42 unique values 0 missing
SpMin3_Bh.i.	numeric	41 unique values 0 missing
nCIR	numeric	7 unique values 0 missing
Rbrid	numeric	3 unique values 0 missing
SpMin3_Bh.s.	numeric	44 unique values 0 missing
X1Kup	numeric	46 unique values 0 missing
X1MulPer	numeric	46 unique values 0 missing
X1Per	numeric	45 unique values 0 missing
SM09_EA.ed.	numeric	44 unique values 0 missing
SM10_EA.ed.	numeric	44 unique values 0 missing
SM11_EA.ed.	numeric	44 unique values 0 missing
SM12_EA.ed.	numeric	44 unique values 0 missing
SM15_AEA.ed.	numeric	44 unique values 0 missing
SM02_EA.ed.	numeric	42 unique values 0 missing
Eig05_EA.bo.	numeric	42 unique values 0 missing
Eig07_AEA.bo.	numeric	40 unique values 0 missing
Eig07_AEA.ri.	numeric	39 unique values 0 missing
Eig07_EA.ri.	numeric	42 unique values 0 missing
Eig14_AEA.ed.	numeric	39 unique values 0 missing
SM03_AEA.ed.	numeric	44 unique values 0 missing
SM15_AEA.ri.	numeric	42 unique values 0 missing
ATSC8v	numeric	47 unique values 0 missing
StsC	numeric	23 unique values 0 missing
GGI2	numeric	14 unique values 0 missing
SM09_AEA.ed.	numeric	43 unique values 0 missing
PW3	numeric	33 unique values 0 missing
Eig05_AEA.bo.	numeric	43 unique values 0 missing
Eig07_EA.bo.	numeric	39 unique values 0 missing
Eig08_AEA.ri.	numeric	40 unique values 0 missing
Eig08_EA	numeric	33 unique values 0 missing
Eig08_EA.ri.	numeric	38 unique values 0 missing
Eig10_EA.bo.	numeric	40 unique values 0 missing
SM02_AEA.dm.	numeric	33 unique values 0 missing
X5v	numeric	47 unique values 0 missing
SM15_EA.ed.	numeric	44 unique values 0 missing
ATS4i	numeric	46 unique values 0 missing
ATS7i	numeric	45 unique values 0 missing
Eta_L	numeric	47 unique values 0 missing
ATSC3i	numeric	46 unique values 0 missing
SpMin5_Bh.v.	numeric	44 unique values 0 missing
Eig08_AEA.ed.	numeric	39 unique values 0 missing
Eig02_AEA.bo.	numeric	41 unique values 0 missing
P_VSA_p_1	numeric	22 unique values 0 missing
MATS1s	numeric	46 unique values 0 missing
SM07_EA.ed.	numeric	44 unique values 0 missing
SM08_EA.ed.	numeric	44 unique values 0 missing
SM13_AEA.ed.	numeric	44 unique values 0 missing
SM14_AEA.ed.	numeric	44 unique values 0 missing
GATS3i	numeric	47 unique values 0 missing
GGI3	numeric	34 unique values 0 missing
JGI1	numeric	29 unique values 0 missing
ARR	numeric	32 unique values 0 missing
SaasC	numeric	47 unique values 0 missing
SpMax2_Bh.e.	numeric	40 unique values 0 missing
SpMax2_Bh.i.	numeric	44 unique values 0 missing
SpMax2_Bh.p.	numeric	42 unique values 0 missing
SpMax2_Bh.v.	numeric	40 unique values 0 missing
MATS1e	numeric	40 unique values 0 missing
SM05_EA.ed.	numeric	44 unique values 0 missing
SM06_EA.ed.	numeric	43 unique values 0 missing
SM10_AEA.ed.	numeric	43 unique values 0 missing
SM11_AEA.ed.	numeric	44 unique values 0 missing
SM12_AEA.ed.	numeric	43 unique values 0 missing
SM05_EA.ri.	numeric	45 unique values 0 missing
SpMin5_Bh.i.	numeric	43 unique values 0 missing
SpMin5_Bh.m.	numeric	42 unique values 0 missing
SM13_EA.ed.	numeric	44 unique values 0 missing
SM14_EA.ed.	numeric	44 unique values 0 missing
IC2	numeric	44 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

244

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

243

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

8.04

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.57

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

2.02

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

15706.87

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

8.82

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

99.59

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

-2.38

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.41

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

-0.11

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.09

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

1.46

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

MaxStdDevOfNumericAtts

13091.29

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.49

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

1.25

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

0.96

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

114.08

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.19

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.23

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

5.19

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.23

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

-0.65

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.23

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

75.37

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation