OpenML

JavaScript is required to properly view the contents of this page!

Explore
- Data
- Task
- Flow
- Run
- Study
- Task type
- Measure
- People
Help
Blog
Contact
Please cite us

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2626

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes

Issue	#Downvotes for this reason	By

Loading wiki

Help us complete this description Edit

This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL2626 (TID: 10075), and it has 161 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	113 unique values 0 missing
BBI	numeric	31 unique values 0 missing
Eig07_AEA.ed.	numeric	98 unique values 0 missing
Eig12_AEA.ed.	numeric	67 unique values 0 missing
MPC07	numeric	42 unique values 0 missing
SM03_AEA.bo.	numeric	94 unique values 0 missing
ZM2Mad	numeric	132 unique values 0 missing
nCq	numeric	3 unique values 0 missing
C.004	numeric	3 unique values 0 missing
SpMax2_Bh.v.	numeric	112 unique values 0 missing
ZM2	numeric	72 unique values 0 missing
MWC03	numeric	72 unique values 0 missing
SM04_EA.bo.	numeric	100 unique values 0 missing
Eig08_AEA.ed.	numeric	88 unique values 0 missing
SpMax2_Bh.p.	numeric	118 unique values 0 missing
SM06_EA.bo.	numeric	115 unique values 0 missing
SpMax1_Bh.p.	numeric	81 unique values 0 missing
nCrq	numeric	3 unique values 0 missing
MPC02	numeric	31 unique values 0 missing
SM02_EA	numeric	31 unique values 0 missing
GGI1	numeric	13 unique values 0 missing
Eig11_AEA.ed.	numeric	81 unique values 0 missing
Eig01_EA.bo.	numeric	48 unique values 0 missing
SM11_AEA.ri.	numeric	48 unique values 0 missing
SpMax_EA.bo.	numeric	48 unique values 0 missing
Eig13_AEA.ed.	numeric	52 unique values 0 missing
Eig04_AEA.dm.	numeric	87 unique values 0 missing
Eig09_AEA.ed.	numeric	78 unique values 0 missing
SM14_EA.ed.	numeric	61 unique values 0 missing
SM15_EA.ed.	numeric	58 unique values 0 missing
C.003	numeric	4 unique values 0 missing
nCt	numeric	4 unique values 0 missing
NsssCH	numeric	4 unique values 0 missing
SpMax2_Bh.m.	numeric	104 unique values 0 missing
MWC06	numeric	99 unique values 0 missing
SM05_AEA.bo.	numeric	119 unique values 0 missing
SM04_AEA.bo.	numeric	112 unique values 0 missing
SM03_AEA.ed.	numeric	100 unique values 0 missing
SM02_EA.ed.	numeric	86 unique values 0 missing
MWC10	numeric	100 unique values 0 missing
MWC09	numeric	103 unique values 0 missing
MWC08	numeric	102 unique values 0 missing
MWC07	numeric	102 unique values 0 missing
TWC	numeric	96 unique values 0 missing
SRW05	numeric	10 unique values 0 missing
SpDiam_AEA.ri.	numeric	90 unique values 0 missing
SM06_AEA.bo.	numeric	117 unique values 0 missing
SM04_EA	numeric	79 unique values 0 missing
D.Dtr03	numeric	62 unique values 0 missing
SpDiam_EA	numeric	72 unique values 0 missing
SpDiam_AEA.bo.	numeric	65 unique values 0 missing
molecule_id (row identifier)	nominal	161 unique values 0 missing
SpDiam_AEA.ed.	numeric	90 unique values 0 missing
MWC05	numeric	99 unique values 0 missing
SRW08	numeric	103 unique values 0 missing
SRW10	numeric	104 unique values 0 missing
MWC04	numeric	87 unique values 0 missing
nR03	numeric	3 unique values 0 missing
SpMax1_Bh.e.	numeric	78 unique values 0 missing
SRW03	numeric	3 unique values 0 missing
GGI2	numeric	24 unique values 0 missing
SM02_AEA.ed.	numeric	73 unique values 0 missing
SRW06	numeric	91 unique values 0 missing
Eta_sh_x	numeric	42 unique values 0 missing
IVDE	numeric	65 unique values 0 missing
NssssC	numeric	3 unique values 0 missing
SpAD_EA.ed.	numeric	106 unique values 0 missing

Show all 67 features

62 properties

NumberOfInstances

161

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

98.51

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.49

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.58

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

2.61

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

-0.74

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.31

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.12

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

Quartile2MeansOfNumericAtts

5.27

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

-0.32

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

Quartile2StdDevOfNumericAtts

0.44

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

0.87

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

8.02

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

0.34

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.71

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

AutoCorrelation

-0.12

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

10.56

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.42

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

60.01

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

114.68

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

7.35

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

36.11

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

1.47

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

-0.08

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

2.33

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.53