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-CHEMBL3041

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: CHEMBL3041 (TID: 10528), and it has 62 rows and 122 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.

124 features

pXC50 (target)	numeric	59 unique values 0 missing
molecule_id (row identifier)	nominal	62 unique values 0 missing
Eta_sh_y	numeric	41 unique values 0 missing
MATS2i	numeric	54 unique values 0 missing
CATS2D_06_DA	numeric	4 unique values 0 missing
ATSC3s	numeric	56 unique values 0 missing
MAXDN	numeric	52 unique values 0 missing
SpMax3_Bh.s.	numeric	28 unique values 0 missing
GATS1v	numeric	52 unique values 0 missing
CATS2D_03_DA	numeric	5 unique values 0 missing
ATSC7s	numeric	56 unique values 0 missing
P_VSA_s_6	numeric	23 unique values 0 missing
SpMax4_Bh.s.	numeric	32 unique values 0 missing
P_VSA_LogP_4	numeric	16 unique values 0 missing
DELS	numeric	56 unique values 0 missing
ATSC8s	numeric	56 unique values 0 missing
CATS2D_06_DL	numeric	10 unique values 0 missing
D.Dtr12	numeric	42 unique values 0 missing
Eig01_AEA.bo.	numeric	31 unique values 0 missing
Eig01_AEA.ed.	numeric	27 unique values 0 missing
Eig01_AEA.ri.	numeric	28 unique values 0 missing
Eig01_EA	numeric	29 unique values 0 missing
Eig01_EA.ed.	numeric	32 unique values 0 missing
Eig01_EA.ri.	numeric	25 unique values 0 missing
Eig03_AEA.ed.	numeric	37 unique values 0 missing
Eig03_EA.ed.	numeric	39 unique values 0 missing
MAXDP	numeric	56 unique values 0 missing
SM03_EA.ed.	numeric	41 unique values 0 missing
SM04_EA.ed.	numeric	44 unique values 0 missing
SM05_EA.ed.	numeric	44 unique values 0 missing
SM06_EA.ed.	numeric	43 unique values 0 missing
SM07_AEA.ed.	numeric	44 unique values 0 missing
SM07_EA	numeric	45 unique values 0 missing
SM07_EA.ed.	numeric	44 unique values 0 missing
SM08_AEA.ed.	numeric	44 unique values 0 missing
SM08_EA	numeric	45 unique values 0 missing
SM08_EA.ed.	numeric	41 unique values 0 missing
SM09_AEA.bo.	numeric	29 unique values 0 missing
SM09_AEA.ed.	numeric	44 unique values 0 missing
SM09_EA	numeric	44 unique values 0 missing
SM09_EA.ed.	numeric	39 unique values 0 missing
SM10_AEA.dm.	numeric	32 unique values 0 missing
SM10_AEA.ed.	numeric	44 unique values 0 missing
SM10_EA	numeric	45 unique values 0 missing
SM10_EA.ed.	numeric	37 unique values 0 missing
SM10_EA.ri.	numeric	46 unique values 0 missing
SM11_AEA.ed.	numeric	44 unique values 0 missing
SM11_EA	numeric	45 unique values 0 missing
SM11_EA.ed.	numeric	36 unique values 0 missing
SM11_EA.ri.	numeric	46 unique values 0 missing
SM12_AEA.dm.	numeric	39 unique values 0 missing
SM12_AEA.ed.	numeric	44 unique values 0 missing
SM12_EA	numeric	44 unique values 0 missing
SM12_EA.ed.	numeric	37 unique values 0 missing
SM12_EA.ri.	numeric	43 unique values 0 missing
SM13_AEA.ed.	numeric	42 unique values 0 missing
SM13_EA	numeric	44 unique values 0 missing
SM13_EA.ed.	numeric	36 unique values 0 missing
SM13_EA.ri.	numeric	43 unique values 0 missing
SM14_AEA.ed.	numeric	43 unique values 0 missing
SM14_EA	numeric	43 unique values 0 missing
SM14_EA.ed.	numeric	35 unique values 0 missing
SM14_EA.ri.	numeric	44 unique values 0 missing
SM15_AEA.ed.	numeric	44 unique values 0 missing
SM15_EA	numeric	45 unique values 0 missing
SM15_EA.ed.	numeric	35 unique values 0 missing
SM15_EA.ri.	numeric	42 unique values 0 missing
SpDiam_AEA.bo.	numeric	30 unique values 0 missing
SpDiam_AEA.ri.	numeric	41 unique values 0 missing
SpDiam_EA	numeric	29 unique values 0 missing
SpDiam_EA.ed.	numeric	38 unique values 0 missing
SpDiam_EA.ri.	numeric	25 unique values 0 missing
SpMax_AEA.bo.	numeric	31 unique values 0 missing
SpMax_AEA.ed.	numeric	27 unique values 0 missing
SpMax_AEA.ri.	numeric	28 unique values 0 missing
SpMax_EA	numeric	29 unique values 0 missing
SpMax_EA.ed.	numeric	32 unique values 0 missing
SpMax_EA.ri.	numeric	25 unique values 0 missing
SRW09	numeric	20 unique values 0 missing
ATSC6s	numeric	56 unique values 0 missing
SssssC	numeric	56 unique values 0 missing
Eig14_AEA.ed.	numeric	39 unique values 0 missing
CATS2D_07_LL	numeric	16 unique values 0 missing
Vindex	numeric	39 unique values 0 missing
Xindex	numeric	42 unique values 0 missing
GATS3p	numeric	49 unique values 0 missing
MATS2p	numeric	52 unique values 0 missing
TIE	numeric	56 unique values 0 missing
D.Dtr05	numeric	33 unique values 0 missing
Eig07_EA.ed.	numeric	44 unique values 0 missing
SM02_AEA.ri.	numeric	44 unique values 0 missing
SpDiam_AEA.ed.	numeric	34 unique values 0 missing
SsCH3	numeric	49 unique values 0 missing
GATS2i	numeric	52 unique values 0 missing
Eig01_EA.bo.	numeric	33 unique values 0 missing
Eig03_AEA.ri.	numeric	38 unique values 0 missing
Eig03_EA	numeric	35 unique values 0 missing
Eig04_AEA.dm.	numeric	41 unique values 0 missing
Eig04_AEA.ed.	numeric	42 unique values 0 missing
Eig05_AEA.dm.	numeric	52 unique values 0 missing
Eig05_AEA.ed.	numeric	35 unique values 0 missing
GGI2	numeric	25 unique values 0 missing
GGI4	numeric	40 unique values 0 missing
MWC07	numeric	45 unique values 0 missing
MWC08	numeric	45 unique values 0 missing
MWC09	numeric	43 unique values 0 missing
MWC10	numeric	44 unique values 0 missing
SM06_AEA.ed.	numeric	44 unique values 0 missing
SM09_EA.ri.	numeric	45 unique values 0 missing
SM11_AEA.bo.	numeric	35 unique values 0 missing
SM11_AEA.ri.	numeric	33 unique values 0 missing
SpDiam_EA.bo.	numeric	33 unique values 0 missing
SpMax3_Bh.m.	numeric	44 unique values 0 missing
SpMax_EA.bo.	numeric	33 unique values 0 missing
SRW07	numeric	15 unique values 0 missing
SRW10	numeric	45 unique values 0 missing
TWC	numeric	45 unique values 0 missing
MATS2v	numeric	48 unique values 0 missing
AAC	numeric	46 unique values 0 missing
AECC	numeric	44 unique values 0 missing
ALOGP	numeric	56 unique values 0 missing
ALOGP2	numeric	56 unique values 0 missing
AMR	numeric	56 unique values 0 missing
AMW	numeric	48 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

124

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

123

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

2.56

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.06

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

101.71

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.9

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.68

Third quartile of 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

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.

MeanKurtosisOfNumericAtts

-0.18

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

18.46

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.78

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.25

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

AutoCorrelation

-0.4

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

-0.63

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

Dimensionality

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.25

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

9.78

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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.88

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-0.48

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.9

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.68

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

MaxKurtosisOfNumericAtts

12.02

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.31

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

127.92

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

-0.27

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.19

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

19.53

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.48

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.81

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties