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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2501

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: CHEMBL2501 (TID: 10402), and it has 65 rows and 123 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.

125 features

pXC50 (target)	numeric	38 unique values 0 missing
molecule_id (row identifier)	nominal	65 unique values 0 missing
CATS2D_05_DL	numeric	17 unique values 0 missing
CATS2D_06_DL	numeric	16 unique values 0 missing
CATS2D_09_LL	numeric	19 unique values 0 missing
CIC1	numeric	49 unique values 0 missing
P_VSA_LogP_2	numeric	39 unique values 0 missing
BIC1	numeric	45 unique values 0 missing
ATSC7v	numeric	59 unique values 0 missing
SpMax5_Bh.i.	numeric	42 unique values 0 missing
SIC1	numeric	46 unique values 0 missing
CIC2	numeric	54 unique values 0 missing
ATS7e	numeric	57 unique values 0 missing
ATS7i	numeric	56 unique values 0 missing
ATSC3m	numeric	57 unique values 0 missing
ATSC4m	numeric	59 unique values 0 missing
Eig07_EA.dm.	numeric	12 unique values 0 missing
Eta_C_A	numeric	57 unique values 0 missing
nCsp3	numeric	24 unique values 0 missing
SpMAD_EA.bo.	numeric	48 unique values 0 missing
SpMin6_Bh.e.	numeric	42 unique values 0 missing
SpMin6_Bh.i.	numeric	44 unique values 0 missing
SpMin6_Bh.m.	numeric	38 unique values 0 missing
SpMin6_Bh.s.	numeric	40 unique values 0 missing
SpMin7_Bh.e.	numeric	42 unique values 0 missing
SpMin7_Bh.m.	numeric	45 unique values 0 missing
SpMin7_Bh.p.	numeric	49 unique values 0 missing
SpMin7_Bh.s.	numeric	38 unique values 0 missing
SpMin7_Bh.v.	numeric	48 unique values 0 missing
SssNH	numeric	59 unique values 0 missing
CATS2D_07_DL	numeric	13 unique values 0 missing
ATS3e	numeric	53 unique values 0 missing
ATS3p	numeric	57 unique values 0 missing
ATS3v	numeric	57 unique values 0 missing
ATS4e	numeric	56 unique values 0 missing
ATS4i	numeric	57 unique values 0 missing
ATS4p	numeric	59 unique values 0 missing
ATS4v	numeric	57 unique values 0 missing
ATS5e	numeric	59 unique values 0 missing
ATS5i	numeric	58 unique values 0 missing
ATS5s	numeric	58 unique values 0 missing
ATS5v	numeric	57 unique values 0 missing
ATS6e	numeric	58 unique values 0 missing
ATSC3i	numeric	55 unique values 0 missing
ATSC3p	numeric	57 unique values 0 missing
ATSC4i	numeric	59 unique values 0 missing
ATSC4p	numeric	59 unique values 0 missing
ATSC4v	numeric	59 unique values 0 missing
ATSC5i	numeric	59 unique values 0 missing
ATSC5m	numeric	59 unique values 0 missing
ATSC5v	numeric	59 unique values 0 missing
ATSC6i	numeric	58 unique values 0 missing
ATSC6p	numeric	59 unique values 0 missing
Chi0_EA.dm.	numeric	49 unique values 0 missing
Chi1_EA.dm.	numeric	52 unique values 0 missing
SpMax7_Bh.e.	numeric	44 unique values 0 missing
SpMax7_Bh.i.	numeric	45 unique values 0 missing
SpMin4_Bh.s.	numeric	37 unique values 0 missing
ATSC7p	numeric	59 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
SpMin5_Bh.m.	numeric	37 unique values 0 missing
SpMin7_Bh.i.	numeric	44 unique values 0 missing
SpMin8_Bh.p.	numeric	51 unique values 0 missing
SsssCH	numeric	36 unique values 0 missing
PCR	numeric	54 unique values 0 missing
AMR	numeric	55 unique values 0 missing
ATS1e	numeric	50 unique values 0 missing
ATS1i	numeric	50 unique values 0 missing
ATS1p	numeric	48 unique values 0 missing
ATS2e	numeric	49 unique values 0 missing
ATS2i	numeric	48 unique values 0 missing
ATS2p	numeric	52 unique values 0 missing
ATS3i	numeric	56 unique values 0 missing
ATS4m	numeric	56 unique values 0 missing
ATS5p	numeric	58 unique values 0 missing
ATS6i	numeric	58 unique values 0 missing
ATS6p	numeric	56 unique values 0 missing
ATS6v	numeric	57 unique values 0 missing
ATS8e	numeric	58 unique values 0 missing
ATS8i	numeric	58 unique values 0 missing
ATSC1i	numeric	50 unique values 0 missing
ATSC1m	numeric	50 unique values 0 missing
ATSC1p	numeric	49 unique values 0 missing
ATSC1v	numeric	50 unique values 0 missing
ATSC2i	numeric	51 unique values 0 missing
ATSC2m	numeric	52 unique values 0 missing
ATSC2v	numeric	52 unique values 0 missing
ATSC3v	numeric	57 unique values 0 missing
ATSC6m	numeric	59 unique values 0 missing
ATSC6v	numeric	58 unique values 0 missing
ATSC7i	numeric	58 unique values 0 missing
ATSC7m	numeric	59 unique values 0 missing
ATSC8m	numeric	59 unique values 0 missing
BAC	numeric	27 unique values 0 missing
Chi1_EA.bo.	numeric	54 unique values 0 missing
CIC0	numeric	48 unique values 0 missing
DBI	numeric	33 unique values 0 missing
D.Dtr05	numeric	43 unique values 0 missing
Eig06_AEA.ri.	numeric	40 unique values 0 missing
Eig08_EA	numeric	40 unique values 0 missing
Eig11_EA.ri.	numeric	46 unique values 0 missing
Eta_C	numeric	59 unique values 0 missing
Eta_epsi	numeric	46 unique values 0 missing
GATS1i	numeric	46 unique values 0 missing
GATS1v	numeric	44 unique values 0 missing
GGI4	numeric	45 unique values 0 missing
H.047	numeric	21 unique values 0 missing
IAC	numeric	48 unique values 0 missing
ISIZ	numeric	39 unique values 0 missing
MATS1i	numeric	46 unique values 0 missing
Mv	numeric	36 unique values 0 missing
nAT	numeric	39 unique values 0 missing
nBT	numeric	40 unique values 0 missing
nH	numeric	30 unique values 0 missing
nN	numeric	11 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
ON0	numeric	39 unique values 0 missing
ON0V	numeric	49 unique values 0 missing
ON1V	numeric	53 unique values 0 missing
PHI	numeric	49 unique values 0 missing
P_VSA_e_1	numeric	29 unique values 0 missing
P_VSA_i_3	numeric	42 unique values 0 missing
P_VSA_LogP_7	numeric	29 unique values 0 missing
P_VSA_m_1	numeric	29 unique values 0 missing
P_VSA_MR_1	numeric	23 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

125

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

124

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxMeansOfNumericAtts

632.56

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

-0.7

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

99.2

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

25.12

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.46

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.8

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

1.21

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.75

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

413.06

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.96

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

13.74

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

2.33

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

-0.76

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

42.71

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.09

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.34

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.51

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

1.92

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.87

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

0.25

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.37

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

27.1

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation