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-CHEMBL2073670

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: CHEMBL2073670 (TID: 104611), and it has 46 rows and 188 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.

190 features

pXC50 (target)	numeric	46 unique values 0 missing
molecule_id (row identifier)	nominal	46 unique values 0 missing
GATS6p	numeric	40 unique values 0 missing
S2K	numeric	44 unique values 0 missing
ATS6m	numeric	44 unique values 0 missing
ATS7m	numeric	40 unique values 0 missing
ATS7s	numeric	41 unique values 0 missing
ATS8e	numeric	39 unique values 0 missing
ATS8i	numeric	39 unique values 0 missing
ATS8m	numeric	39 unique values 0 missing
ATS8p	numeric	39 unique values 0 missing
ATS8s	numeric	37 unique values 0 missing
ATS8v	numeric	39 unique values 0 missing
ATSC8e	numeric	38 unique values 0 missing
ATSC8i	numeric	39 unique values 0 missing
ATSC8m	numeric	39 unique values 0 missing
DECC	numeric	43 unique values 0 missing
GATS7e	numeric	38 unique values 0 missing
IDE	numeric	44 unique values 0 missing
MSD	numeric	43 unique values 0 missing
SpMax7_Bh.s.	numeric	39 unique values 0 missing
SpMax8_Bh.s.	numeric	40 unique values 0 missing
TIE	numeric	44 unique values 0 missing
ATS5s	numeric	43 unique values 0 missing
ATS5v	numeric	44 unique values 0 missing
ATS6p	numeric	44 unique values 0 missing
ATSC6i	numeric	44 unique values 0 missing
ATSC6p	numeric	44 unique values 0 missing
ATSC6v	numeric	43 unique values 0 missing
ON0	numeric	37 unique values 0 missing
S1K	numeric	44 unique values 0 missing
SAtot	numeric	44 unique values 0 missing
Uindex	numeric	44 unique values 0 missing
GATS7s	numeric	37 unique values 0 missing
ATS1s	numeric	43 unique values 0 missing
MDDD	numeric	44 unique values 0 missing
VAR	numeric	38 unique values 0 missing
GGI5	numeric	33 unique values 0 missing
ATS2s	numeric	44 unique values 0 missing
ATS6s	numeric	44 unique values 0 missing
IAC	numeric	44 unique values 0 missing
SpMax8_Bh.m.	numeric	40 unique values 0 missing
SpMax8_Bh.v.	numeric	41 unique values 0 missing
TIC0	numeric	44 unique values 0 missing
AECC	numeric	44 unique values 0 missing
ATS7e	numeric	41 unique values 0 missing
ATS7p	numeric	40 unique values 0 missing
ATS7v	numeric	41 unique values 0 missing
ATSC7m	numeric	41 unique values 0 missing
ATSC8s	numeric	38 unique values 0 missing
GATS6i	numeric	40 unique values 0 missing
ATS6e	numeric	43 unique values 0 missing
ATSC5m	numeric	44 unique values 0 missing
ATSC7e	numeric	38 unique values 0 missing
ATSC7i	numeric	41 unique values 0 missing
ATSC7s	numeric	41 unique values 0 missing
SPI	numeric	44 unique values 0 missing
SpMax2_Bh.e.	numeric	39 unique values 0 missing
SpMax2_Bh.i.	numeric	41 unique values 0 missing
SpMax2_Bh.p.	numeric	41 unique values 0 missing
SpMax2_Bh.v.	numeric	41 unique values 0 missing
SpMin2_Bh.e.	numeric	42 unique values 0 missing
SpMin2_Bh.i.	numeric	39 unique values 0 missing
SpMin2_Bh.v.	numeric	42 unique values 0 missing
TIC2	numeric	44 unique values 0 missing
ATS1e	numeric	44 unique values 0 missing
ATS1i	numeric	42 unique values 0 missing
ATS1p	numeric	44 unique values 0 missing
ATS1v	numeric	44 unique values 0 missing
ATS2p	numeric	43 unique values 0 missing
ATS2v	numeric	44 unique values 0 missing
ATS3v	numeric	44 unique values 0 missing
ATS4p	numeric	44 unique values 0 missing
ATS4v	numeric	44 unique values 0 missing
ATS5e	numeric	44 unique values 0 missing
ATS5p	numeric	44 unique values 0 missing
ATSC1i	numeric	43 unique values 0 missing
ATSC4i	numeric	44 unique values 0 missing
ATSC4m	numeric	44 unique values 0 missing
ATSC5i	numeric	43 unique values 0 missing
ATSC5p	numeric	44 unique values 0 missing
Eta_C	numeric	44 unique values 0 missing
Eta_L	numeric	44 unique values 0 missing
ISIZ	numeric	34 unique values 0 missing
nAT	numeric	34 unique values 0 missing
nBT	numeric	38 unique values 0 missing
PHI	numeric	44 unique values 0 missing
Psi_i_1	numeric	44 unique values 0 missing
Se	numeric	44 unique values 0 missing
Si	numeric	44 unique values 0 missing
Sp	numeric	44 unique values 0 missing
SpMax6_Bh.e.	numeric	41 unique values 0 missing
SpMax6_Bh.i.	numeric	43 unique values 0 missing
SpMax6_Bh.p.	numeric	40 unique values 0 missing
SpMax6_Bh.v.	numeric	41 unique values 0 missing
SpMax7_Bh.e.	numeric	40 unique values 0 missing
SpMax7_Bh.i.	numeric	40 unique values 0 missing
SpMax7_Bh.p.	numeric	40 unique values 0 missing
SpMax7_Bh.v.	numeric	40 unique values 0 missing
SpMax8_Bh.i.	numeric	39 unique values 0 missing
SpMin6_Bh.e.	numeric	39 unique values 0 missing
SpMin6_Bh.i.	numeric	37 unique values 0 missing
SpMin6_Bh.m.	numeric	42 unique values 0 missing
SpMin6_Bh.p.	numeric	41 unique values 0 missing
SpMin6_Bh.v.	numeric	42 unique values 0 missing
SpMin7_Bh.m.	numeric	37 unique values 0 missing
SpMin7_Bh.p.	numeric	35 unique values 0 missing
SpMin7_Bh.v.	numeric	36 unique values 0 missing
X1Kup	numeric	44 unique values 0 missing
X1MulPer	numeric	44 unique values 0 missing
X1Per	numeric	44 unique values 0 missing
X1v	numeric	44 unique values 0 missing
GATS8e	numeric	35 unique values 0 missing
GATS8i	numeric	35 unique values 0 missing
GATS8s	numeric	35 unique values 0 missing
GGI6	numeric	35 unique values 0 missing
HVcpx	numeric	44 unique values 0 missing
ICR	numeric	42 unique values 0 missing
AMR	numeric	43 unique values 0 missing
ATS6v	numeric	44 unique values 0 missing
ATSC8p	numeric	39 unique values 0 missing
ATSC8v	numeric	39 unique values 0 missing
CENT	numeric	43 unique values 0 missing
Eig08_AEA.ri.	numeric	41 unique values 0 missing
Eta_alpha	numeric	43 unique values 0 missing
GMTIV	numeric	44 unique values 0 missing
IDMT	numeric	44 unique values 0 missing
LPRS	numeric	44 unique values 0 missing
Psi_i_0	numeric	44 unique values 0 missing
VvdwMG	numeric	44 unique values 0 missing
VvdwZAZ	numeric	44 unique values 0 missing
Vx	numeric	44 unique values 0 missing
X0v	numeric	43 unique values 0 missing
Xu	numeric	44 unique values 0 missing
ATS1m	numeric	44 unique values 0 missing
BID	numeric	40 unique values 0 missing
Chi0_AEA.bo.	numeric	44 unique values 0 missing
Chi0_AEA.dm.	numeric	44 unique values 0 missing
Chi0_AEA.ed.	numeric	44 unique values 0 missing
Chi0_AEA.ri.	numeric	44 unique values 0 missing
Chi0_EA	numeric	44 unique values 0 missing
Chi0_EA.ed.	numeric	44 unique values 0 missing
Chi0_EA.ri.	numeric	44 unique values 0 missing
Dz	numeric	37 unique values 0 missing
Eig07_AEA.ri.	numeric	39 unique values 0 missing
HDcpx	numeric	44 unique values 0 missing
IDDM	numeric	40 unique values 0 missing
IDET	numeric	44 unique values 0 missing
IDM	numeric	44 unique values 0 missing
IVDM	numeric	43 unique values 0 missing
nSK	numeric	23 unique values 0 missing
ON1	numeric	43 unique values 0 missing
Psi_e_0	numeric	44 unique values 0 missing
SMTI	numeric	42 unique values 0 missing
X0	numeric	43 unique values 0 missing
X0sol	numeric	44 unique values 0 missing
X1	numeric	44 unique values 0 missing
X1Mad	numeric	44 unique values 0 missing
X1sol	numeric	44 unique values 0 missing
XMOD	numeric	44 unique values 0 missing
ATSC6m	numeric	44 unique values 0 missing
TIC1	numeric	44 unique values 0 missing
TIC3	numeric	44 unique values 0 missing
TIC4	numeric	44 unique values 0 missing
TIC5	numeric	44 unique values 0 missing
SM08_AEA.bo.	numeric	44 unique values 0 missing
SpMax5_Bh.s.	numeric	43 unique values 0 missing
Chi1_AEA.bo.	numeric	44 unique values 0 missing
Chi1_AEA.dm.	numeric	44 unique values 0 missing
Chi1_AEA.ed.	numeric	44 unique values 0 missing
Chi1_AEA.ri.	numeric	44 unique values 0 missing
Chi1_EA	numeric	44 unique values 0 missing
Chi1_EA.ri.	numeric	44 unique values 0 missing
CID	numeric	44 unique values 0 missing
CSI	numeric	44 unique values 0 missing
Eig05_EA.ed.	numeric	40 unique values 0 missing
Eig08_AEA.bo.	numeric	38 unique values 0 missing
Eig09_AEA.bo.	numeric	37 unique values 0 missing
GMTI	numeric	44 unique values 0 missing
RDCHI	numeric	44 unique values 0 missing
SM14_AEA.dm.	numeric	40 unique values 0 missing
SpMaxA_AEA.bo.	numeric	42 unique values 0 missing
SpMaxA_AEA.ed.	numeric	43 unique values 0 missing
SpMaxA_AEA.ri.	numeric	42 unique values 0 missing
SpMaxA_EA	numeric	42 unique values 0 missing
SpMaxA_EA.ri.	numeric	41 unique values 0 missing
ALOGP	numeric	43 unique values 0 missing
ALOGP2	numeric	43 unique values 0 missing
AAC	numeric	44 unique values 0 missing
AMW	numeric	44 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

190

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

189

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

4.13

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.22

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

0.42

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.28

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

367.61

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

0.91

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.26

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.54

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

MaxKurtosisOfNumericAtts

11.7

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.19

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

13650.63

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

2.18

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

99.47

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.36

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.47

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.53

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.9

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.1

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.27

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

23565.02

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.54

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

7.57

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

2.43

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

1.79

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

229.87

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.72

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.12

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.62

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

Show all 62 properties