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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1821

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1821 (TID: 214), and it has 770 rows and 69 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.

71 features

pXC50 (target)	numeric	512 unique values 0 missing
SM14_AEA.bo.	numeric	391 unique values 0 missing
ATSC2s	numeric	667 unique values 0 missing
Eig06_EA.ri.	numeric	441 unique values 0 missing
Eig06_EA	numeric	391 unique values 0 missing
Eig06_AEA.ri.	numeric	438 unique values 0 missing
Eig08_AEA.ed.	numeric	401 unique values 0 missing
ZM1V	numeric	216 unique values 0 missing
SM08_EA.ri.	numeric	519 unique values 0 missing
TIC3	numeric	586 unique values 0 missing
SpMax4_Bh.m.	numeric	412 unique values 0 missing
Eig05_AEA.bo.	numeric	434 unique values 0 missing
nCsp2	numeric	28 unique values 0 missing
SM14_AEA.ri.	numeric	427 unique values 0 missing
Eig04_EA.bo.	numeric	427 unique values 0 missing
Eig04_EA.ri.	numeric	454 unique values 0 missing
Eig11_EA.dm.	numeric	12 unique values 0 missing
SpDiam_AEA.ed.	numeric	372 unique values 0 missing
ZM1Per	numeric	646 unique values 0 missing
SM05_EA.ed.	numeric	450 unique values 0 missing
nCrs	numeric	16 unique values 0 missing
SM02_AEA.ri.	numeric	436 unique values 0 missing
Eig07_EA.ed.	numeric	436 unique values 0 missing
SpDiam_AEA.bo.	numeric	344 unique values 0 missing
SM07_EA.ed.	numeric	443 unique values 0 missing
SM10_AEA.ed.	numeric	464 unique values 0 missing
ATS2s	numeric	509 unique values 0 missing
SpMax3_Bh.e.	numeric	350 unique values 0 missing
piID	numeric	519 unique values 0 missing
SpMax5_Bh.s.	numeric	435 unique values 0 missing
SM07_EA.ri.	numeric	482 unique values 0 missing
SM06_EA.ed.	numeric	468 unique values 0 missing
SM11_EA	numeric	465 unique values 0 missing
SM13_EA	numeric	453 unique values 0 missing
SM12_EA	numeric	477 unique values 0 missing
Eig07_AEA.ri.	numeric	428 unique values 0 missing
SM05_AEA.ri.	numeric	396 unique values 0 missing
SM14_EA.ri.	numeric	527 unique values 0 missing
SM13_EA.ri.	numeric	515 unique values 0 missing
Eig06_AEA.dm.	numeric	454 unique values 0 missing
SM13_AEA.bo.	numeric	406 unique values 0 missing
Eig05_EA	numeric	406 unique values 0 missing
JGI8	numeric	23 unique values 0 missing
Psi_i_s	numeric	427 unique values 0 missing
Eig05_AEA.ri.	numeric	458 unique values 0 missing
SM15_EA.ri.	numeric	518 unique values 0 missing
Eig10_EA.ed.	numeric	396 unique values 0 missing
ZM2Kup	numeric	623 unique values 0 missing
Eig07_AEA.dm.	numeric	461 unique values 0 missing
ZM1Kup	numeric	568 unique values 0 missing
SM03_AEA.ri.	numeric	451 unique values 0 missing
Eig08_EA.ed.	numeric	451 unique values 0 missing
Eig08_AEA.dm.	numeric	442 unique values 0 missing
JGI7	numeric	25 unique values 0 missing
piPC09	numeric	521 unique values 0 missing
ZM1MulPer	numeric	649 unique values 0 missing
GGI7	numeric	299 unique values 0 missing
P_VSA_m_2	numeric	579 unique values 0 missing
Eig10_AEA.ed.	numeric	368 unique values 0 missing
SpDiam_EA.ri.	numeric	308 unique values 0 missing
Eig06_AEA.bo.	numeric	424 unique values 0 missing
SpMin5_Bh.p.	numeric	346 unique values 0 missing
Wap	numeric	511 unique values 0 missing
molecule_id (row identifier)	nominal	770 unique values 0 missing
S0K	numeric	268 unique values 0 missing
MPC10	numeric	248 unique values 0 missing
CATS2D_05_LL	numeric	40 unique values 0 missing
GATS8e	numeric	487 unique values 0 missing
SM11_EA.ri.	numeric	519 unique values 0 missing
Psi_i_t	numeric	32 unique values 0 missing
SM12_EA.ri.	numeric	526 unique values 0 missing

Show all 71 features

62 properties

NumberOfInstances

770

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

98.59

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.41

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.77

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

2.04

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

-1.2

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.56

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

1.57

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

Quartile2MeansOfNumericAtts

4.32

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

-0.05

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

Quartile2StdDevOfNumericAtts

0.83

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

4.67

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

15.23

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

0.63

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.1

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

AutoCorrelation

-0.11

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

472.02

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.09

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

171.14

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

30260.2

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

11.3

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

73722.73

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

6.91

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

0.12

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

1068.33

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.2