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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4361

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: CHEMBL4361 (TID: 100468), and it has 1457 rows and 71 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.

73 features

pXC50 (target)	numeric	870 unique values 0 missing
molecule_id (row identifier)	nominal	1457 unique values 0 missing
SpMax1_Bh.p.	numeric	344 unique values 0 missing
SpMax1_Bh.v.	numeric	327 unique values 0 missing
MPC07	numeric	288 unique values 0 missing
SpMin2_Bh.s.	numeric	471 unique values 0 missing
D.Dtr12	numeric	71 unique values 0 missing
SM13_EA.ri.	numeric	1123 unique values 0 missing
SM14_EA.ri.	numeric	1124 unique values 0 missing
MWC10	numeric	924 unique values 0 missing
SpMin2_Bh.m.	numeric	387 unique values 0 missing
nR12	numeric	4 unique values 0 missing
TWC	numeric	896 unique values 0 missing
ALOGP2	numeric	1346 unique values 0 missing
C.025	numeric	15 unique values 0 missing
SM12_EA.ri.	numeric	1105 unique values 0 missing
ALOGP	numeric	1211 unique values 0 missing
piPC06	numeric	981 unique values 0 missing
Eig01_EA.ri.	numeric	595 unique values 0 missing
SpDiam_EA.ri.	numeric	604 unique values 0 missing
SpMax_EA.ri.	numeric	595 unique values 0 missing
SpMax1_Bh.i.	numeric	298 unique values 0 missing
SM11_EA.ri.	numeric	1104 unique values 0 missing
D.Dtr11	numeric	52 unique values 0 missing
SM10_EA.ri.	numeric	1081 unique values 0 missing
CATS2D_04_LL	numeric	35 unique values 0 missing
TPC	numeric	1026 unique values 0 missing
SM09_EA.ri.	numeric	1038 unique values 0 missing
nCIR	numeric	20 unique values 0 missing
SM08_EA.ri.	numeric	984 unique values 0 missing
piPC05	numeric	933 unique values 0 missing
D.Dtr10	numeric	450 unique values 0 missing
MPC10	numeric	381 unique values 0 missing
MPC05	numeric	202 unique values 0 missing
CATS2D_03_LL	numeric	39 unique values 0 missing
Rbrid	numeric	8 unique values 0 missing
piPC10	numeric	1127 unique values 0 missing
piPC04	numeric	849 unique values 0 missing
MWC07	numeric	851 unique values 0 missing
MPC09	numeric	362 unique values 0 missing
MWC08	numeric	859 unique values 0 missing
MPC08	numeric	321 unique values 0 missing
nR11	numeric	4 unique values 0 missing
piPC09	numeric	1118 unique values 0 missing
CATS2D_02_LL	numeric	41 unique values 0 missing
Eig05_EA.ed.	numeric	1147 unique values 0 missing
SM14_AEA.dm.	numeric	1147 unique values 0 missing
SRW10	numeric	859 unique values 0 missing
SM05_EA.ri.	numeric	913 unique values 0 missing
piPC07	numeric	1042 unique values 0 missing
SM06_EA.ri.	numeric	900 unique values 0 missing
SM07_EA.ri.	numeric	984 unique values 0 missing
MWC06	numeric	823 unique values 0 missing
MPC06	numeric	240 unique values 0 missing
piID	numeric	1244 unique values 0 missing
Eig05_AEA.ed.	numeric	908 unique values 0 missing
SpMax1_Bh.e.	numeric	303 unique values 0 missing
Eig01_EA.bo.	numeric	690 unique values 0 missing
SM11_AEA.ri.	numeric	690 unique values 0 missing
SpDiam_EA.bo.	numeric	702 unique values 0 missing
SpMax_EA.bo.	numeric	690 unique values 0 missing
Eig01_AEA.ri.	numeric	594 unique values 0 missing
SpMax_AEA.ri.	numeric	594 unique values 0 missing
H.046	numeric	27 unique values 0 missing
SM11_EA.bo.	numeric	1078 unique values 0 missing
SM10_EA.bo.	numeric	1046 unique values 0 missing
piPC08	numeric	1088 unique values 0 missing
SpMin1_Bh.i.	numeric	309 unique values 0 missing
SM15_EA.ri.	numeric	1149 unique values 0 missing
TRS	numeric	38 unique values 0 missing
SM12_EA.bo.	numeric	1106 unique values 0 missing
CATS2D_01_LL	numeric	33 unique values 0 missing
SM09_EA.bo.	numeric	1057 unique values 0 missing

Show all 73 features

62 properties

NumberOfInstances

1457

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.

Quartile2KurtosisOfNumericAtts

3.75

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

Dimensionality

0.05

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

6.25

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.

MeanSkewnessOfNumericAtts

0.29

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

3.61

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.47

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.62

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

0.19

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.04

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

452.97

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

9.12

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

52.36

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.63

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.59

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.4

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.37

Percentage of nominal 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.

MinStdDevOfNumericAtts

0.07

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.38

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

18.94

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.25

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.11

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

MaxStdDevOfNumericAtts

96.37

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

4.36

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

14.15

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.02

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

8.16

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.39

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

AutoCorrelation

0.46

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

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.

Show all 62 properties