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-CHEMBL1163102

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: CHEMBL1163102 (TID: 103431), and it has 13 rows and 163 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.

165 features

pXC50 (target)	numeric	4 unique values 0 missing
molecule_id (row identifier)	nominal	13 unique values 0 missing
AAC	numeric	13 unique values 0 missing
ATS2p	numeric	13 unique values 0 missing
ATS2v	numeric	13 unique values 0 missing
ATS3p	numeric	13 unique values 0 missing
ATS3v	numeric	13 unique values 0 missing
ATS4p	numeric	13 unique values 0 missing
ATS4v	numeric	13 unique values 0 missing
ATSC2i	numeric	13 unique values 0 missing
ATSC2p	numeric	13 unique values 0 missing
ATSC3i	numeric	13 unique values 0 missing
ATSC3p	numeric	13 unique values 0 missing
ATSC4i	numeric	13 unique values 0 missing
ATSC4p	numeric	13 unique values 0 missing
ATSC4v	numeric	13 unique values 0 missing
ATSC5i	numeric	13 unique values 0 missing
ATSC5p	numeric	13 unique values 0 missing
BIC5	numeric	13 unique values 0 missing
C.002	numeric	8 unique values 0 missing
C.024	numeric	3 unique values 0 missing
C.025	numeric	3 unique values 0 missing
CATS2D_01_LL	numeric	9 unique values 0 missing
CATS2D_02_LL	numeric	10 unique values 0 missing
CATS2D_03_LL	numeric	9 unique values 0 missing
CATS2D_05_LL	numeric	7 unique values 0 missing
CATS2D_06_LL	numeric	7 unique values 0 missing
CATS2D_07_LL	numeric	6 unique values 0 missing
CATS2D_08_AL	numeric	6 unique values 0 missing
Chi1_EA.dm.	numeric	8 unique values 0 missing
CIC1	numeric	13 unique values 0 missing
D.Dtr05	numeric	8 unique values 0 missing
Eig02_EA.bo.	numeric	9 unique values 0 missing
Eig02_EA.dm.	numeric	3 unique values 0 missing
Eig05_EA.ri.	numeric	12 unique values 0 missing
Eig06_AEA.ri.	numeric	11 unique values 0 missing
Eig06_EA.ri.	numeric	11 unique values 0 missing
Eig08_EA.ri.	numeric	12 unique values 0 missing
Eig09_AEA.ri.	numeric	12 unique values 0 missing
Eig09_EA.ri.	numeric	12 unique values 0 missing
Eig10_AEA.ri.	numeric	12 unique values 0 missing
Eig10_EA.ri.	numeric	12 unique values 0 missing
Eig11_AEA.ri.	numeric	12 unique values 0 missing
Eig11_EA.ri.	numeric	12 unique values 0 missing
Eig14_EA	numeric	10 unique values 0 missing
Eig14_EA.bo.	numeric	10 unique values 0 missing
Eig14_EA.ed.	numeric	10 unique values 0 missing
Eig14_EA.ri.	numeric	11 unique values 0 missing
Eta_beta_A	numeric	12 unique values 0 missing
Eta_betaP	numeric	5 unique values 0 missing
Eta_betaP_A	numeric	7 unique values 0 missing
Eta_epsi_A	numeric	12 unique values 0 missing
Eta_F_A	numeric	12 unique values 0 missing
Eta_FL_A	numeric	12 unique values 0 missing
Eta_L_A	numeric	13 unique values 0 missing
GATS1e	numeric	13 unique values 0 missing
GATS2v	numeric	13 unique values 0 missing
GATS3e	numeric	13 unique values 0 missing
GATS3s	numeric	13 unique values 0 missing
GATS4m	numeric	13 unique values 0 missing
GATS4s	numeric	12 unique values 0 missing
IC0	numeric	13 unique values 0 missing
IC1	numeric	13 unique values 0 missing
MATS1m	numeric	13 unique values 0 missing
MATS1s	numeric	13 unique values 0 missing
MATS3s	numeric	13 unique values 0 missing
MATS4s	numeric	12 unique values 0 missing
MAXDP	numeric	13 unique values 0 missing
Mi	numeric	11 unique values 0 missing
NaaCH	numeric	4 unique values 0 missing
NaasC	numeric	4 unique values 0 missing
nAB	numeric	4 unique values 0 missing
nBM	numeric	5 unique values 0 missing
nBnz	numeric	3 unique values 0 missing
nCar	numeric	4 unique values 0 missing
nCb.	numeric	3 unique values 0 missing
nCbH	numeric	3 unique values 0 missing
nCs	numeric	7 unique values 0 missing
nCsp2	numeric	4 unique values 0 missing
nCsp3	numeric	8 unique values 0 missing
NssCH2	numeric	7 unique values 0 missing
Psi_i_1	numeric	13 unique values 0 missing
P_VSA_e_2	numeric	12 unique values 0 missing
P_VSA_i_2	numeric	12 unique values 0 missing
P_VSA_m_2	numeric	12 unique values 0 missing
P_VSA_MR_6	numeric	5 unique values 0 missing
P_VSA_p_3	numeric	12 unique values 0 missing
P_VSA_s_4	numeric	8 unique values 0 missing
P_VSA_v_3	numeric	12 unique values 0 missing
SaaN	numeric	9 unique values 0 missing
SIC5	numeric	13 unique values 0 missing
SM02_EA.ri.	numeric	12 unique values 0 missing
SM04_EA.ri.	numeric	12 unique values 0 missing
SM06_EA.ri.	numeric	12 unique values 0 missing
SM08_AEA.dm.	numeric	10 unique values 0 missing
SM08_EA.ri.	numeric	12 unique values 0 missing
SM09_AEA.ri.	numeric	10 unique values 0 missing
SM10_EA.ri.	numeric	12 unique values 0 missing
SM12_AEA.ri.	numeric	9 unique values 0 missing
SpAD_EA.ri.	numeric	12 unique values 0 missing
SpMax1_Bh.e.	numeric	12 unique values 0 missing
SpMax1_Bh.i.	numeric	12 unique values 0 missing
SpMax1_Bh.v.	numeric	11 unique values 0 missing
SpMax2_Bh.p.	numeric	12 unique values 0 missing
SpMax2_Bh.v.	numeric	12 unique values 0 missing
SpMax3_Bh.e.	numeric	13 unique values 0 missing
SpMax3_Bh.i.	numeric	13 unique values 0 missing
SpMax3_Bh.m.	numeric	13 unique values 0 missing
SpMax3_Bh.v.	numeric	13 unique values 0 missing
SpMin2_Bh.e.	numeric	12 unique values 0 missing
SpMin2_Bh.i.	numeric	10 unique values 0 missing
SpMin2_Bh.p.	numeric	11 unique values 0 missing
SpMin2_Bh.v.	numeric	11 unique values 0 missing
SssCH2	numeric	13 unique values 0 missing
Uc	numeric	5 unique values 0 missing
Ui	numeric	5 unique values 0 missing
X0Av	numeric	12 unique values 0 missing
X2Av	numeric	13 unique values 0 missing
X2v	numeric	13 unique values 0 missing
X3Av	numeric	11 unique values 0 missing
X3v	numeric	13 unique values 0 missing
X4Av	numeric	12 unique values 0 missing
X4v	numeric	13 unique values 0 missing
X5Av	numeric	10 unique values 0 missing
X5v	numeric	13 unique values 0 missing
AECC	numeric	11 unique values 0 missing
AMR	numeric	13 unique values 0 missing
ATS1e	numeric	13 unique values 0 missing
ATS1i	numeric	13 unique values 0 missing
ATS1s	numeric	13 unique values 0 missing
ATS2e	numeric	13 unique values 0 missing
ATS2i	numeric	13 unique values 0 missing
ATS2s	numeric	13 unique values 0 missing
ATS3i	numeric	13 unique values 0 missing
ATS5e	numeric	12 unique values 0 missing
ATS5m	numeric	13 unique values 0 missing
ATS5p	numeric	13 unique values 0 missing
ATS5s	numeric	12 unique values 0 missing
ATS5v	numeric	13 unique values 0 missing
ATS6e	numeric	13 unique values 0 missing
ATS6i	numeric	13 unique values 0 missing
ATS6m	numeric	13 unique values 0 missing
ATS6p	numeric	13 unique values 0 missing
ATS6s	numeric	13 unique values 0 missing
ATS6v	numeric	13 unique values 0 missing
ATS7e	numeric	13 unique values 0 missing
ATS7i	numeric	13 unique values 0 missing
ATS7p	numeric	13 unique values 0 missing
ATS7s	numeric	13 unique values 0 missing
ATS7v	numeric	13 unique values 0 missing
ATS8e	numeric	13 unique values 0 missing
ATS8i	numeric	13 unique values 0 missing
ATS8m	numeric	13 unique values 0 missing
ATS8p	numeric	13 unique values 0 missing
ATS8s	numeric	13 unique values 0 missing
ATS8v	numeric	13 unique values 0 missing
ATSC1m	numeric	13 unique values 0 missing
ATSC1p	numeric	12 unique values 0 missing
ATSC1v	numeric	13 unique values 0 missing
ATSC2e	numeric	13 unique values 0 missing
ATSC2m	numeric	13 unique values 0 missing
ATSC2v	numeric	13 unique values 0 missing
ATSC3e	numeric	13 unique values 0 missing
ATSC3m	numeric	13 unique values 0 missing
ATSC5e	numeric	13 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

165

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

164

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

12.69

Number of attributes divided by the number of instances.

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.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

-0.33

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.56

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

3.88

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

-0.65

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.05

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.

MaxKurtosisOfNumericAtts

10.72

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.84

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

94.31

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

3.71

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

99.39

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.36

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.19

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.61

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.91

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.44

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

54.68

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.3

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.01

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

1.15

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

1.81

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

7.08

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.15

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.68

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

Show all 62 properties