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-CHEMBL3117

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL3117 (TID: 11628), and it has 93 rows and 58 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.

60 features

pXC50 (target)	numeric	73 unique values 0 missing
molecule_id (row identifier)	nominal	93 unique values 0 missing
ATS8v	numeric	83 unique values 0 missing
ATS8m	numeric	88 unique values 0 missing
ATS8p	numeric	83 unique values 0 missing
MPC10	numeric	66 unique values 0 missing
ATSC7i	numeric	87 unique values 0 missing
Eig04_EA.ri.	numeric	66 unique values 0 missing
ATS7p	numeric	86 unique values 0 missing
ATSC8p	numeric	90 unique values 0 missing
piID	numeric	82 unique values 0 missing
piPC08	numeric	84 unique values 0 missing
PCD	numeric	86 unique values 0 missing
TPC	numeric	63 unique values 0 missing
Wap	numeric	64 unique values 0 missing
ATS8e	numeric	87 unique values 0 missing
MPC09	numeric	70 unique values 0 missing
piPC09	numeric	85 unique values 0 missing
piPC10	numeric	81 unique values 0 missing
P_VSA_m_2	numeric	61 unique values 0 missing
Eig07_AEA.dm.	numeric	76 unique values 0 missing
ATSC7p	numeric	90 unique values 0 missing
ATS7e	numeric	83 unique values 0 missing
Eig07_AEA.ri.	numeric	75 unique values 0 missing
piPC07	numeric	85 unique values 0 missing
Eig03_EA.bo.	numeric	51 unique values 0 missing
SM13_AEA.ri.	numeric	51 unique values 0 missing
ATSC8i	numeric	90 unique values 0 missing
ATS7s	numeric	88 unique values 0 missing
SpMax3_Bh.m.	numeric	58 unique values 0 missing
MATS1i	numeric	56 unique values 0 missing
PCR	numeric	78 unique values 0 missing
piPC05	numeric	80 unique values 0 missing
SM06_EA.bo.	numeric	84 unique values 0 missing
SM08_EA.bo.	numeric	76 unique values 0 missing
ATS7i	numeric	86 unique values 0 missing
ATS7m	numeric	90 unique values 0 missing
ATS7v	numeric	87 unique values 0 missing
Eig08_AEA.ed.	numeric	85 unique values 0 missing
Eig08_EA.ed.	numeric	87 unique values 0 missing
MATS4s	numeric	76 unique values 0 missing
SM03_AEA.ri.	numeric	87 unique values 0 missing
Eig04_AEA.bo.	numeric	54 unique values 0 missing
Eig08_EA.ri.	numeric	70 unique values 0 missing
ATS5m	numeric	88 unique values 0 missing
ATS6p	numeric	88 unique values 0 missing
ATS6v	numeric	88 unique values 0 missing
DELS	numeric	90 unique values 0 missing
Eig05_AEA.dm.	numeric	81 unique values 0 missing
Eig05_EA.ed.	numeric	81 unique values 0 missing
MPC08	numeric	64 unique values 0 missing
piPC06	numeric	79 unique values 0 missing
SM14_AEA.dm.	numeric	81 unique values 0 missing
SpMax3_Bh.e.	numeric	39 unique values 0 missing
ATS6m	numeric	89 unique values 0 missing
ATSC7m	numeric	90 unique values 0 missing
SpMax3_Bh.v.	numeric	50 unique values 0 missing
AAC	numeric	55 unique values 0 missing
AECC	numeric	80 unique values 0 missing
ALOGP	numeric	62 unique values 0 missing

Show all 60 features

62 properties

NumberOfInstances

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

-0.66

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

Dimensionality

0.65

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

5.17

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

0.07

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

4199.72

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.01

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

0.46

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.27

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.15

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

3.41

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

0.37

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

311590.06

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.33

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.01

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-0.84

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.67

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

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.36

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.14

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.99

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.17

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

MaxStdDevOfNumericAtts

247599.47

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.9

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

-0.27

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.33

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

5292.74

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.29

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

AutoCorrelation

0.28

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