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-CHEMBL3514

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: CHEMBL3514 (TID: 10138), and it has 296 rows and 64 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.

66 features

pXC50 (target)	numeric	159 unique values 0 missing
ATSC5v	numeric	287 unique values 0 missing
P_VSA_s_3	numeric	211 unique values 0 missing
Eig07_EA.dm.	numeric	21 unique values 0 missing
Eig05_AEA.dm.	numeric	146 unique values 0 missing
Eig06_AEA.dm.	numeric	138 unique values 0 missing
Eta_L	numeric	269 unique values 0 missing
ATSC2p	numeric	256 unique values 0 missing
SpMin5_Bh.s.	numeric	193 unique values 0 missing
IC4	numeric	201 unique values 0 missing
P_VSA_LogP_3	numeric	38 unique values 0 missing
Eig15_EA.bo.	numeric	139 unique values 0 missing
Eig15_EA.ri.	numeric	150 unique values 0 missing
Eig15_AEA.ri.	numeric	142 unique values 0 missing
C.025	numeric	7 unique values 0 missing
Eig15_AEA.bo.	numeric	112 unique values 0 missing
ATS4e	numeric	241 unique values 0 missing
SM05_EA.dm.	numeric	34 unique values 0 missing
SM07_EA.dm.	numeric	29 unique values 0 missing
SM09_EA.dm.	numeric	22 unique values 0 missing
SpMin8_Bh.m.	numeric	196 unique values 0 missing
PHI	numeric	246 unique values 0 missing
nHet	numeric	14 unique values 0 missing
Eig06_EA.dm.	numeric	23 unique values 0 missing
Eig05_EA.dm.	numeric	22 unique values 0 missing
SM03_EA.dm.	numeric	23 unique values 0 missing
ATSC4v	numeric	287 unique values 0 missing
ATS5i	numeric	248 unique values 0 missing
SsF	numeric	162 unique values 0 missing
SpMin4_Bh.v.	numeric	166 unique values 0 missing
SpMin3_Bh.p.	numeric	105 unique values 0 missing
SpMin3_Bh.e.	numeric	120 unique values 0 missing
IC3	numeric	235 unique values 0 missing
UNIP	numeric	153 unique values 0 missing
IDET	numeric	224 unique values 0 missing
X1MulPer	numeric	257 unique values 0 missing
Xu	numeric	227 unique values 0 missing
DLS_02	numeric	6 unique values 0 missing
X1Per	numeric	263 unique values 0 missing
DLS_01	numeric	3 unique values 0 missing
cRo5	numeric	2 unique values 0 missing
SpMin7_Bh.p.	numeric	198 unique values 0 missing
X1v	numeric	269 unique values 0 missing
SpMax6_Bh.v.	numeric	218 unique values 0 missing
RDCHI	numeric	214 unique values 0 missing
SpMax6_Bh.p.	numeric	198 unique values 0 missing
DLS_cons	numeric	39 unique values 0 missing
SpMin6_Bh.i.	numeric	193 unique values 0 missing
SpMin7_Bh.v.	numeric	196 unique values 0 missing
SpMin6_Bh.e.	numeric	203 unique values 0 missing
molecule_id (row identifier)	nominal	296 unique values 0 missing
SpMin8_Bh.i.	numeric	189 unique values 0 missing
ATSC6p	numeric	286 unique values 0 missing
SpMin8_Bh.e.	numeric	178 unique values 0 missing
ATS1i	numeric	211 unique values 0 missing
Eta_C	numeric	291 unique values 0 missing
CATS2D_03_LL	numeric	20 unique values 0 missing
SpMin4_Bh.m.	numeric	163 unique values 0 missing
C.024	numeric	10 unique values 0 missing
nCar	numeric	12 unique values 0 missing
P_VSA_s_4	numeric	128 unique values 0 missing
ATSC7v	numeric	288 unique values 0 missing
ATSC6v	numeric	286 unique values 0 missing
ATS6i	numeric	251 unique values 0 missing
ATSC5p	numeric	289 unique values 0 missing
DLS_06	numeric	5 unique values 0 missing

Show all 66 features

62 properties

NumberOfInstances

296

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

98.48

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.52

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.06

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.31

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

-0.95

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.29

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.76

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

Quartile2MeansOfNumericAtts

4.64

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

-0.33

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

1.07

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

11.96

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

-0.02

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.59

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

AutoCorrelation

-0.08

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

53.71

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.22

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

8.44

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

2670.94

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

1.45

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

1461.94

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

0.08

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

-0.49

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

27.34

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.99