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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3983

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: CHEMBL3983 (TID: 30011), and it has 154 rows and 65 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.

67 features

pXC50 (target)	numeric	77 unique values 0 missing
molecule_id (row identifier)	nominal	154 unique values 0 missing
SpMin1_Bh.s.	numeric	89 unique values 0 missing
nCrs	numeric	12 unique values 0 missing
C.002	numeric	11 unique values 0 missing
nCs	numeric	12 unique values 0 missing
CATS2D_03_DA	numeric	6 unique values 0 missing
C.042	numeric	2 unique values 0 missing
CATS2D_07_DL	numeric	11 unique values 0 missing
Eta_betaS_A	numeric	77 unique values 0 missing
C.031	numeric	2 unique values 0 missing
GATS1v	numeric	122 unique values 0 missing
GATS2v	numeric	129 unique values 0 missing
CATS2D_02_DA	numeric	7 unique values 0 missing
NssCH2	numeric	16 unique values 0 missing
SpMin2_Bh.s.	numeric	107 unique values 0 missing
SpMin2_Bh.v.	numeric	93 unique values 0 missing
SssCH2	numeric	131 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
C.025	numeric	9 unique values 0 missing
MATS1i	numeric	130 unique values 0 missing
Chi1_EA.dm.	numeric	148 unique values 0 missing
nCsp3	numeric	20 unique values 0 missing
Mv	numeric	88 unique values 0 missing
Mp	numeric	79 unique values 0 missing
GATS1i	numeric	134 unique values 0 missing
N.070	numeric	3 unique values 0 missing
CIC5	numeric	129 unique values 0 missing
SIC5	numeric	84 unique values 0 missing
SpMin7_Bh.s.	numeric	90 unique values 0 missing
AMW	numeric	133 unique values 0 missing
H.	numeric	89 unique values 0 missing
N.071	numeric	3 unique values 0 missing
GATS1m	numeric	120 unique values 0 missing
nArNR2	numeric	3 unique values 0 missing
SpMin2_Bh.p.	numeric	84 unique values 0 missing
SpMin6_Bh.s.	numeric	97 unique values 0 missing
P_VSA_e_3	numeric	86 unique values 0 missing
ATS3i	numeric	142 unique values 0 missing
GATS2m	numeric	126 unique values 0 missing
nN	numeric	10 unique values 0 missing
CATS2D_03_DD	numeric	3 unique values 0 missing
Eig01_EA.ri.	numeric	101 unique values 0 missing
SpDiam_EA.ri.	numeric	100 unique values 0 missing
SpMax_EA.ri.	numeric	101 unique values 0 missing
SsssCH	numeric	75 unique values 0 missing
C.	numeric	95 unique values 0 missing
CIC4	numeric	127 unique values 0 missing
nImidazoles	numeric	3 unique values 0 missing
SIC4	numeric	87 unique values 0 missing
GATS2p	numeric	121 unique values 0 missing
H.046	numeric	11 unique values 0 missing
Eta_betaP_A	numeric	105 unique values 0 missing
CATS2D_06_DL	numeric	12 unique values 0 missing
ATSC3v	numeric	150 unique values 0 missing
PCR	numeric	111 unique values 0 missing
CATS2D_07_LL	numeric	19 unique values 0 missing
SpMin1_Bh.m.	numeric	82 unique values 0 missing
C.032	numeric	2 unique values 0 missing
H.052	numeric	15 unique values 0 missing
Eta_L_A	numeric	88 unique values 0 missing
CATS2D_06_LL	numeric	19 unique values 0 missing
Eta_FL_A	numeric	85 unique values 0 missing
ATSC1m	numeric	147 unique values 0 missing
Rperim	numeric	22 unique values 0 missing
GATS1p	numeric	132 unique values 0 missing
nCsp2	numeric	20 unique values 0 missing

Show all 67 features

62 properties

NumberOfInstances

154

Number of instances (rows) of the dataset.

NumberOfFeatures

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

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

6.53

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.17

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

0.03

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

86.88

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

5.13

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

98.51

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

-1.13

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.49

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.83

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

1.64

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.

Quartile3StdDevOfNumericAtts

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

MaxStdDevOfNumericAtts

26.21

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.7

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

0.64

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

-0.1

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

6.12

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.17

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.22

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.12

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

0.44

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.51

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

0.28

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.39

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2.08

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation