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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4649

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL4649 (TID: 10796), and it has 536 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	301 unique values 0 missing
C.	numeric	97 unique values 0 missing
SM13_AEA.ri.	numeric	237 unique values 0 missing
D.Dtr06	numeric	316 unique values 0 missing
SpMaxA_AEA.dm.	numeric	78 unique values 0 missing
DLS_04	numeric	7 unique values 0 missing
P_VSA_s_3	numeric	359 unique values 0 missing
SdO	numeric	279 unique values 0 missing
SpAD_EA.bo.	numeric	345 unique values 0 missing
SpMin2_Bh.e.	numeric	181 unique values 0 missing
MATS7i	numeric	329 unique values 0 missing
SpMin1_Bh.v.	numeric	134 unique values 0 missing
SpMin2_Bh.i.	numeric	183 unique values 0 missing
nCXr.	numeric	2 unique values 0 missing
nCconjX	numeric	2 unique values 0 missing
C.020	numeric	2 unique values 0 missing
SpMax2_Bh.p.	numeric	161 unique values 0 missing
Eig03_EA.bo.	numeric	237 unique values 0 missing
GATS3i	numeric	315 unique values 0 missing
SdsCH	numeric	112 unique values 0 missing
GATS7i	numeric	347 unique values 0 missing
SpMin1_Bh.i.	numeric	141 unique values 0 missing
nCbH	numeric	13 unique values 0 missing
SpMax2_Bh.v.	numeric	155 unique values 0 missing
ARR	numeric	65 unique values 0 missing
SpDiam_EA.ed.	numeric	245 unique values 0 missing
Eig01_EA.bo.	numeric	164 unique values 0 missing
SM11_AEA.ri.	numeric	164 unique values 0 missing
SpDiam_EA.bo.	numeric	164 unique values 0 missing
SpMax_EA.bo.	numeric	164 unique values 0 missing
P_VSA_s_4	numeric	234 unique values 0 missing
Eig01_EA.ed.	numeric	213 unique values 0 missing
SM10_AEA.dm.	numeric	213 unique values 0 missing
SM15_EA.ed.	numeric	269 unique values 0 missing
P_VSA_LogP_3	numeric	37 unique values 0 missing
CATS2D_02_LL	numeric	27 unique values 0 missing
SpMin3_Bh.i.	numeric	216 unique values 0 missing
nBnz	numeric	4 unique values 0 missing
ATSC3e	numeric	358 unique values 0 missing
SpMax1_Bh.p.	numeric	187 unique values 0 missing
Ui	numeric	20 unique values 0 missing
nCsp2	numeric	20 unique values 0 missing
C.024	numeric	14 unique values 0 missing
PCR	numeric	153 unique values 0 missing
RBF	numeric	100 unique values 0 missing
NaaCH	numeric	14 unique values 0 missing
SaaCH	numeric	469 unique values 0 missing
Eta_beta_A	numeric	169 unique values 0 missing
SpMAD_EA.bo.	numeric	202 unique values 0 missing
nCar	numeric	16 unique values 0 missing
Eta_betaP_A	numeric	107 unique values 0 missing
nCb.	numeric	11 unique values 0 missing
X3v	numeric	445 unique values 0 missing
MATS1p	numeric	193 unique values 0 missing
CATS2D_03_AA	numeric	7 unique values 0 missing
MATS1v	numeric	128 unique values 0 missing
NssCH2	numeric	12 unique values 0 missing
PDI	numeric	107 unique values 0 missing
nCsp3	numeric	17 unique values 0 missing
Mi	numeric	55 unique values 0 missing
molecule_id (row identifier)	nominal	536 unique values 0 missing
Eta_C_A	numeric	257 unique values 0 missing
SssCH2	numeric	433 unique values 0 missing
SpMaxA_EA.ed.	numeric	120 unique values 0 missing
SpMax1_Bh.v.	numeric	185 unique values 0 missing
SpMin3_Bh.e.	numeric	224 unique values 0 missing
RBN	numeric	14 unique values 0 missing
MATS3i	numeric	282 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

536

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.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

98.53

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.47

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.07

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.95

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.

Quartile1SkewnessOfNumericAtts

0.21

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.09

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

1.01

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

Quartile2MeansOfNumericAtts

2.98

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

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

0.65

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

Quartile2StdDevOfNumericAtts

0.31

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

12.92

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

6.94

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

2.07

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.19

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

AutoCorrelation

0.09

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

10.25

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.13

Number of attributes divided by the number of instances.

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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

129.24

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

200.41

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

11.29

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

139.86

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

21.71

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

2.12

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

6.05

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.13