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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795167

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: CHEMBL1795167 (TID: 104247), and it has 58 rows and 177 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.

179 features

pXC50 (target)	numeric	52 unique values 0 missing
molecule_id (row identifier)	nominal	58 unique values 0 missing
nCs	numeric	6 unique values 0 missing
NssCH2	numeric	9 unique values 0 missing
NsssCH	numeric	4 unique values 0 missing
P_VSA_LogP_2	numeric	14 unique values 0 missing
P_VSA_MR_5	numeric	17 unique values 0 missing
SpMin1_Bh.s.	numeric	29 unique values 0 missing
IC4	numeric	40 unique values 0 missing
ATS3e	numeric	44 unique values 0 missing
ATS3i	numeric	45 unique values 0 missing
Eta_FL_A	numeric	36 unique values 0 missing
SpMin2_Bh.s.	numeric	31 unique values 0 missing
SpMax1_Bh.e.	numeric	32 unique values 0 missing
SpMax1_Bh.i.	numeric	32 unique values 0 missing
ATSC2m	numeric	44 unique values 0 missing
ATSC3v	numeric	49 unique values 0 missing
CIC1	numeric	42 unique values 0 missing
Eta_C_A	numeric	49 unique values 0 missing
Eta_L_A	numeric	32 unique values 0 missing
nCconj	numeric	6 unique values 0 missing
nCsp3	numeric	14 unique values 0 missing
P_VSA_e_1	numeric	27 unique values 0 missing
P_VSA_LogP_7	numeric	27 unique values 0 missing
P_VSA_m_1	numeric	27 unique values 0 missing
P_VSA_MR_1	numeric	24 unique values 0 missing
P_VSA_p_1	numeric	33 unique values 0 missing
P_VSA_s_2	numeric	30 unique values 0 missing
P_VSA_v_1	numeric	27 unique values 0 missing
SpDiam_AEA.bo.	numeric	32 unique values 0 missing
SpMin3_Bh.s.	numeric	27 unique values 0 missing
SpMin4_Bh.s.	numeric	32 unique values 0 missing
SpMin5_Bh.s.	numeric	29 unique values 0 missing
SssCH2	numeric	33 unique values 0 missing
SsssCH	numeric	31 unique values 0 missing
X4Av	numeric	24 unique values 0 missing
ALOGP	numeric	44 unique values 0 missing
ALOGP2	numeric	44 unique values 0 missing
ATS4e	numeric	49 unique values 0 missing
ATS4i	numeric	50 unique values 0 missing
ATSC3m	numeric	50 unique values 0 missing
ATSC4m	numeric	54 unique values 0 missing
SpMin2_Bh.m.	numeric	28 unique values 0 missing
Chi1_EA.dm.	numeric	45 unique values 0 missing
Eig01_AEA.bo.	numeric	30 unique values 0 missing
nCIC	numeric	3 unique values 0 missing
nCIR	numeric	3 unique values 0 missing
NRS	numeric	3 unique values 0 missing
Rperim	numeric	4 unique values 0 missing
SpMax3_Bh.e.	numeric	25 unique values 0 missing
SpMax3_Bh.m.	numeric	31 unique values 0 missing
SpMax_AEA.bo.	numeric	30 unique values 0 missing
TRS	numeric	4 unique values 0 missing
IC3	numeric	45 unique values 0 missing
AECC	numeric	42 unique values 0 missing
AMR	numeric	44 unique values 0 missing
ATS1e	numeric	43 unique values 0 missing
ATS1i	numeric	41 unique values 0 missing
ATS1p	numeric	43 unique values 0 missing
ATS1v	numeric	42 unique values 0 missing
ATS2e	numeric	43 unique values 0 missing
ATS2i	numeric	42 unique values 0 missing
ATS2p	numeric	43 unique values 0 missing
ATS2v	numeric	42 unique values 0 missing
ATS3p	numeric	48 unique values 0 missing
ATS3v	numeric	47 unique values 0 missing
ATS4m	numeric	53 unique values 0 missing
ATS4p	numeric	51 unique values 0 missing
ATS4v	numeric	52 unique values 0 missing
ATS5e	numeric	53 unique values 0 missing
ATS5i	numeric	50 unique values 0 missing
ATS5p	numeric	54 unique values 0 missing
ATS5s	numeric	53 unique values 0 missing
ATS5v	numeric	50 unique values 0 missing
ATS6e	numeric	53 unique values 0 missing
ATS6i	numeric	52 unique values 0 missing
ATS6m	numeric	54 unique values 0 missing
ATS6p	numeric	52 unique values 0 missing
ATS6v	numeric	52 unique values 0 missing
ATS7e	numeric	52 unique values 0 missing
ATS7i	numeric	50 unique values 0 missing
ATS7p	numeric	50 unique values 0 missing
ATS7v	numeric	52 unique values 0 missing
ATS8e	numeric	52 unique values 0 missing
ATS8i	numeric	48 unique values 0 missing
ATS8p	numeric	51 unique values 0 missing
ATS8v	numeric	51 unique values 0 missing
ATSC1i	numeric	42 unique values 0 missing
ATSC1m	numeric	44 unique values 0 missing
ATSC1p	numeric	43 unique values 0 missing
ATSC1v	numeric	41 unique values 0 missing
ATSC2i	numeric	43 unique values 0 missing
ATSC2p	numeric	43 unique values 0 missing
ATSC2v	numeric	44 unique values 0 missing
ATSC3i	numeric	47 unique values 0 missing
ATSC4i	numeric	52 unique values 0 missing
ATSC4p	numeric	54 unique values 0 missing
ATSC4v	numeric	54 unique values 0 missing
ATSC5i	numeric	53 unique values 0 missing
ATSC5m	numeric	54 unique values 0 missing
ATSC5p	numeric	54 unique values 0 missing
ATSC5v	numeric	54 unique values 0 missing
ATSC6i	numeric	53 unique values 0 missing
ATSC6m	numeric	54 unique values 0 missing
ATSC6p	numeric	54 unique values 0 missing
ATSC6v	numeric	53 unique values 0 missing
ATSC7i	numeric	51 unique values 0 missing
ATSC7v	numeric	52 unique values 0 missing
ATSC8i	numeric	52 unique values 0 missing
ATSC8v	numeric	53 unique values 0 missing
BBI	numeric	25 unique values 0 missing
BID	numeric	28 unique values 0 missing
C.001	numeric	4 unique values 0 missing
C.006	numeric	5 unique values 0 missing
C.008	numeric	4 unique values 0 missing
CENT	numeric	43 unique values 0 missing
Chi0_AEA.bo.	numeric	38 unique values 0 missing
Chi0_AEA.dm.	numeric	38 unique values 0 missing
Chi0_AEA.ed.	numeric	38 unique values 0 missing
Chi0_AEA.ri.	numeric	38 unique values 0 missing
Chi0_EA	numeric	38 unique values 0 missing
Chi0_EA.bo.	numeric	45 unique values 0 missing
Chi0_EA.dm.	numeric	45 unique values 0 missing
Chi0_EA.ed.	numeric	44 unique values 0 missing
Chi0_EA.ri.	numeric	48 unique values 0 missing
Chi1_AEA.bo.	numeric	44 unique values 0 missing
Chi1_AEA.dm.	numeric	44 unique values 0 missing
Chi1_AEA.ed.	numeric	44 unique values 0 missing
Chi1_AEA.ri.	numeric	44 unique values 0 missing
Chi1_EA	numeric	44 unique values 0 missing
Chi1_EA.bo.	numeric	48 unique values 0 missing
Chi1_EA.ed.	numeric	44 unique values 0 missing
Chi1_EA.ri.	numeric	52 unique values 0 missing
CIC0	numeric	41 unique values 0 missing
CID	numeric	31 unique values 0 missing
CSI	numeric	43 unique values 0 missing
D.Dtr06	numeric	38 unique values 0 missing
ECC	numeric	42 unique values 0 missing
Eig01_AEA.ed.	numeric	20 unique values 0 missing
Eig01_AEA.ri.	numeric	28 unique values 0 missing
Eig01_EA	numeric	28 unique values 0 missing
Eig01_EA.ed.	numeric	25 unique values 0 missing
Eig01_EA.ri.	numeric	29 unique values 0 missing
Eig03_AEA.ed.	numeric	33 unique values 0 missing
Eig03_EA.ed.	numeric	34 unique values 0 missing
Eig04_AEA.ed.	numeric	29 unique values 0 missing
Eig04_AEA.ri.	numeric	30 unique values 0 missing
Eig04_EA	numeric	30 unique values 0 missing
Eig04_EA.ed.	numeric	30 unique values 0 missing
Eig04_EA.ri.	numeric	36 unique values 0 missing
Eig05_AEA.dm.	numeric	50 unique values 0 missing
Eig06_AEA.ed.	numeric	36 unique values 0 missing
Eig06_EA.ed.	numeric	39 unique values 0 missing
Eig07_AEA.bo.	numeric	41 unique values 0 missing
Eig07_AEA.ed.	numeric	36 unique values 0 missing
Eig07_AEA.ri.	numeric	45 unique values 0 missing
Eig07_EA	numeric	41 unique values 0 missing
Eig07_EA.bo.	numeric	38 unique values 0 missing
Eig07_EA.ed.	numeric	39 unique values 0 missing
Eig07_EA.ri.	numeric	45 unique values 0 missing
Eig08_EA.ri.	numeric	33 unique values 0 missing
Eig09_AEA.bo.	numeric	36 unique values 0 missing
Eig09_AEA.dm.	numeric	49 unique values 0 missing
Eig09_AEA.ed.	numeric	28 unique values 0 missing
Eig09_AEA.ri.	numeric	41 unique values 0 missing
Eig09_EA	numeric	30 unique values 0 missing
Eig09_EA.bo.	numeric	40 unique values 0 missing
Eig09_EA.ed.	numeric	33 unique values 0 missing
Eig09_EA.ri.	numeric	42 unique values 0 missing
Eig10_AEA.bo.	numeric	42 unique values 0 missing
Eig10_AEA.dm.	numeric	38 unique values 0 missing
Eig10_AEA.ed.	numeric	25 unique values 0 missing
Eig10_AEA.ri.	numeric	41 unique values 0 missing
Eig10_EA	numeric	31 unique values 0 missing
Eig10_EA.bo.	numeric	39 unique values 0 missing
Eig10_EA.ed.	numeric	30 unique values 0 missing
Eig10_EA.ri.	numeric	39 unique values 0 missing
Eig11_AEA.bo.	numeric	31 unique values 0 missing
Eig11_AEA.dm.	numeric	43 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

179

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

178

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

2.47

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

1.54

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

7860.47

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.03

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

9.47

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

2.21

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

0.39

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

54.38

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.2

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.67

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

AutoCorrelation

0.65

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

-0.12

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

Dimensionality

3.09

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.65

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.3

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

71.03

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

0.52

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.9

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.05

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

MaxKurtosisOfNumericAtts

5.17

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.9

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

4086.31

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

1.82

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

99.44

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.19

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.59

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.56

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties