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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5017

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: CHEMBL5017 (TID: 20033), and it has 273 rows and 66 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.

68 features

pXC50 (target)	numeric	188 unique values 0 missing
molecule_id (row identifier)	nominal	273 unique values 0 missing
CATS2D_02_AL	numeric	13 unique values 0 missing
SsssCH	numeric	150 unique values 0 missing
C.003	numeric	5 unique values 0 missing
C.002	numeric	8 unique values 0 missing
nCrt	numeric	5 unique values 0 missing
nCrs	numeric	9 unique values 0 missing
nCs	numeric	10 unique values 0 missing
nCt	numeric	5 unique values 0 missing
X4Av	numeric	38 unique values 0 missing
Eta_L_A	numeric	97 unique values 0 missing
SpMin1_Bh.s.	numeric	127 unique values 0 missing
P_VSA_s_3	numeric	183 unique values 0 missing
Eta_FL_A	numeric	101 unique values 0 missing
X5Av	numeric	28 unique values 0 missing
P_VSA_MR_2	numeric	89 unique values 0 missing
SssCH2	numeric	260 unique values 0 missing
NssO	numeric	5 unique values 0 missing
O.060	numeric	5 unique values 0 missing
RBF	numeric	104 unique values 0 missing
GATS3m	numeric	166 unique values 0 missing
Eta_F_A	numeric	201 unique values 0 missing
H.	numeric	80 unique values 0 missing
SaaCH	numeric	261 unique values 0 missing
MPC07	numeric	111 unique values 0 missing
MPC08	numeric	121 unique values 0 missing
nArNR2	numeric	2 unique values 0 missing
H.052	numeric	13 unique values 0 missing
nArOR	numeric	5 unique values 0 missing
SpMax1_Bh.i.	numeric	150 unique values 0 missing
Eta_betaS_A	numeric	73 unique values 0 missing
MATS2i	numeric	169 unique values 0 missing
X1Av	numeric	77 unique values 0 missing
BLI	numeric	146 unique values 0 missing
GATS3s	numeric	200 unique values 0 missing
N.071	numeric	2 unique values 0 missing
MPC06	numeric	93 unique values 0 missing
MPC10	numeric	132 unique values 0 missing
nCsp3	numeric	18 unique values 0 missing
Eig01_EA.ed.	numeric	120 unique values 0 missing
SM10_AEA.dm.	numeric	120 unique values 0 missing
SpMax_EA.ed.	numeric	120 unique values 0 missing
NaaCH	numeric	12 unique values 0 missing
NssCH2	numeric	14 unique values 0 missing
Eta_C_A	numeric	208 unique values 0 missing
SM15_EA.ed.	numeric	175 unique values 0 missing
X0Av	numeric	90 unique values 0 missing
SssO	numeric	169 unique values 0 missing
piPC03	numeric	143 unique values 0 missing
MPC09	numeric	124 unique values 0 missing
SM14_EA.ed.	numeric	178 unique values 0 missing
X3Av	numeric	51 unique values 0 missing
SM11_EA.ed.	numeric	188 unique values 0 missing
SM12_EA.ed.	numeric	186 unique values 0 missing
SM13_EA.ed.	numeric	183 unique values 0 missing
P_VSA_s_5	numeric	13 unique values 0 missing
SM10_EA.ed.	numeric	181 unique values 0 missing
Eig01_EA	numeric	103 unique values 0 missing
SM09_AEA.bo.	numeric	103 unique values 0 missing
SpDiam_EA	numeric	103 unique values 0 missing
SpMax_EA	numeric	103 unique values 0 missing
PHI	numeric	214 unique values 0 missing
S3K	numeric	219 unique values 0 missing
Eig01_AEA.ed.	numeric	104 unique values 0 missing
SpMax_AEA.ed.	numeric	104 unique values 0 missing
ATSC2p	numeric	232 unique values 0 missing
IC2	numeric	219 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

273

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

18.98

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.03

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

2.72

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

99.85

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

7.03

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

98.53

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

-2.49

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.47

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

1.15

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.19

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.

Quartile3StdDevOfNumericAtts

1.82

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

MaxStdDevOfNumericAtts

51.71

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.15

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

0.76

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

1.78

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

8.64

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.15

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.08

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

0.25

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.95

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

0.61

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.37

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2.1

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation