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-CHEMBL5137

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
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: CHEMBL5137 (TID: 12895), and it has 547 rows and 68 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.

70 features

pXC50 (target)	numeric	344 unique values 0 missing
molecule_id (row identifier)	nominal	547 unique values 0 missing
Eig03_EA	numeric	290 unique values 0 missing
SM11_AEA.bo.	numeric	290 unique values 0 missing
Eig03_EA.bo.	numeric	274 unique values 0 missing
SM13_AEA.ri.	numeric	274 unique values 0 missing
RDSQ	numeric	380 unique values 0 missing
Eig06_AEA.bo.	numeric	286 unique values 0 missing
X2	numeric	372 unique values 0 missing
ZM2V	numeric	260 unique values 0 missing
ZM2Per	numeric	500 unique values 0 missing
ATS1m	numeric	319 unique values 0 missing
ATS5m	numeric	431 unique values 0 missing
ZM2MulPer	numeric	504 unique values 0 missing
Eig08_AEA.dm.	numeric	360 unique values 0 missing
SM03_AEA.bo.	numeric	265 unique values 0 missing
ZM2Kup	numeric	463 unique values 0 missing
Psi_e_1	numeric	471 unique values 0 missing
Eig05_AEA.dm.	numeric	363 unique values 0 missing
Eta_epsi	numeric	358 unique values 0 missing
MW	numeric	376 unique values 0 missing
ZM1Per	numeric	498 unique values 0 missing
Eig03_AEA.ri.	numeric	366 unique values 0 missing
Eig13_AEA.bo.	numeric	282 unique values 0 missing
Eig13_AEA.ed.	numeric	240 unique values 0 missing
GGI5	numeric	240 unique values 0 missing
Eig07_AEA.bo.	numeric	293 unique values 0 missing
ZM1MulPer	numeric	500 unique values 0 missing
ATSC6p	numeric	502 unique values 0 missing
Eig08_EA.bo.	numeric	283 unique values 0 missing
MPC01	numeric	33 unique values 0 missing
MWC01	numeric	33 unique values 0 missing
nBO	numeric	33 unique values 0 missing
SRW02	numeric	33 unique values 0 missing
ZM1V	numeric	183 unique values 0 missing
ZM2Mad	numeric	467 unique values 0 missing
SpAD_AEA.ed.	numeric	378 unique values 0 missing
Dz	numeric	167 unique values 0 missing
GGI10	numeric	131 unique values 0 missing
Eig07_EA	numeric	284 unique values 0 missing
SM15_AEA.bo.	numeric	284 unique values 0 missing
XMOD	numeric	453 unique values 0 missing
ATS8m	numeric	414 unique values 0 missing
ATS4m	numeric	416 unique values 0 missing
X3sol	numeric	360 unique values 0 missing
piPC02	numeric	163 unique values 0 missing
SM02_EA.bo.	numeric	163 unique values 0 missing
SRW04	numeric	103 unique values 0 missing
SpAD_EA.ed.	numeric	379 unique values 0 missing
Eig07_AEA.ri.	numeric	350 unique values 0 missing
ATSC4i	numeric	429 unique values 0 missing
ATS2m	numeric	334 unique values 0 missing
Eig15_AEA.ed.	numeric	255 unique values 0 missing
SpMax4_Bh.m.	numeric	341 unique values 0 missing
P_VSA_LogP_5	numeric	258 unique values 0 missing
Eig08_EA.ed.	numeric	297 unique values 0 missing
SM03_AEA.ri.	numeric	297 unique values 0 missing
GMTIV	numeric	500 unique values 0 missing
SM08_AEA.bo.	numeric	347 unique values 0 missing
Eig06_AEA.ed.	numeric	312 unique values 0 missing
SpMax4_Bh.p.	numeric	339 unique values 0 missing
SpMax4_Bh.v.	numeric	338 unique values 0 missing
IC3	numeric	352 unique values 0 missing
Eig07_EA.bo.	numeric	303 unique values 0 missing
ATSC5p	numeric	513 unique values 0 missing
GMTI	numeric	374 unique values 0 missing
SpAD_EA.bo.	numeric	395 unique values 0 missing
S1K	numeric	350 unique values 0 missing
Pol	numeric	49 unique values 0 missing
X5v	numeric	459 unique values 0 missing

Show all 70 features

62 properties

NumberOfInstances

547

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.

MeanStdDevOfNumericAtts

284.05

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-0.8

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-0.83

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.79

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

0.1

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

5.03

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

1.34

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

22648.8

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.57

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

42.54

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.23

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.43

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

-0.19

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

0.8

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.45

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

11.19

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

MaxStdDevOfNumericAtts

13547.03

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.56

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.

MeanKurtosisOfNumericAtts

0.72

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

505.54

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.11

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.35

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

AutoCorrelation

0.17

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.57

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

Dimensionality

0.13

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.71

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.07

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.

Show all 62 properties