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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL304

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL304 (TID: 11944), and it has 1482 rows and 136 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.

138 features

pXC50 (target)	numeric	902 unique values 0 missing
molecule_id (row identifier)	nominal	1482 unique values 0 missing
SpMin4_Bh.m.	numeric	414 unique values 0 missing
SpMin8_Bh.e.	numeric	459 unique values 0 missing
SpMin4_Bh.e.	numeric	468 unique values 0 missing
SpMin4_Bh.v.	numeric	405 unique values 0 missing
SpMax3_Bh.e.	numeric	397 unique values 0 missing
SpMax8_Bh.i.	numeric	463 unique values 0 missing
SpMax8_Bh.v.	numeric	486 unique values 0 missing
SpMin4_Bh.p.	numeric	403 unique values 0 missing
SpMin4_Bh.i.	numeric	469 unique values 0 missing
D.Dtr07	numeric	293 unique values 0 missing
SpMax3_Bh.i.	numeric	410 unique values 0 missing
SpMax8_Bh.e.	numeric	478 unique values 0 missing
SpMax8_Bh.p.	numeric	479 unique values 0 missing
VvdwZAZ	numeric	881 unique values 0 missing
SpMax3_Bh.v.	numeric	475 unique values 0 missing
ON0	numeric	130 unique values 0 missing
S3K	numeric	887 unique values 0 missing
X1Per	numeric	943 unique values 0 missing
X0	numeric	307 unique values 0 missing
Eig09_AEA.bo.	numeric	533 unique values 0 missing
Sv	numeric	826 unique values 0 missing
Uindex	numeric	791 unique values 0 missing
ATS1i	numeric	564 unique values 0 missing
SpMax3_Bh.p.	numeric	463 unique values 0 missing
ATS1e	numeric	540 unique values 0 missing
SpMax2_Bh.e.	numeric	284 unique values 0 missing
Psi_i_0	numeric	942 unique values 0 missing
Eta_epsi	numeric	734 unique values 0 missing
Eig12_AEA.ed.	numeric	459 unique values 0 missing
ATS2e	numeric	604 unique values 0 missing
Eig05_EA.ri.	numeric	687 unique values 0 missing
CIC5	numeric	490 unique values 0 missing
BIC5	numeric	174 unique values 0 missing
Eig13_EA.bo.	numeric	564 unique values 0 missing
SMTI	numeric	786 unique values 0 missing
ISIZ	numeric	63 unique values 0 missing
nAT	numeric	63 unique values 0 missing
LPRS	numeric	811 unique values 0 missing
ATS1s	numeric	606 unique values 0 missing
Eig05_AEA.ri.	numeric	679 unique values 0 missing
SpMax7_Bh.i.	numeric	431 unique values 0 missing
ATS4i	numeric	679 unique values 0 missing
IDET	numeric	810 unique values 0 missing
S2K	numeric	814 unique values 0 missing
IDM	numeric	619 unique values 0 missing
SpMin8_Bh.p.	numeric	489 unique values 0 missing
nBT	numeric	68 unique values 0 missing
X1Mad	numeric	1004 unique values 0 missing
IVDM	numeric	273 unique values 0 missing
IDDM	numeric	290 unique values 0 missing
nSK	numeric	34 unique values 0 missing
HDcpx	numeric	239 unique values 0 missing
Sp	numeric	800 unique values 0 missing
Xu	numeric	793 unique values 0 missing
IDMT	numeric	812 unique values 0 missing
SpMax7_Bh.e.	numeric	447 unique values 0 missing
SpMax6_Bh.v.	numeric	488 unique values 0 missing
ON1	numeric	214 unique values 0 missing
ATS2i	numeric	584 unique values 0 missing
Eig05_EA	numeric	529 unique values 0 missing
SM13_AEA.bo.	numeric	529 unique values 0 missing
SpMin3_Bh.p.	numeric	352 unique values 0 missing
SpMaxA_EA.bo.	numeric	167 unique values 0 missing
Eig15_AEA.ri.	numeric	695 unique values 0 missing
SpMax6_Bh.e.	numeric	469 unique values 0 missing
Eig05_AEA.ed.	numeric	582 unique values 0 missing
GMTI	numeric	772 unique values 0 missing
Eig14_AEA.ri.	numeric	677 unique values 0 missing
MSD	numeric	742 unique values 0 missing
TIC4	numeric	696 unique values 0 missing
S1K	numeric	708 unique values 0 missing
Eta_betaS	numeric	82 unique values 0 missing
SpMin8_Bh.v.	numeric	479 unique values 0 missing
Chi1_AEA.bo.	numeric	694 unique values 0 missing
Chi1_AEA.dm.	numeric	694 unique values 0 missing
Chi1_AEA.ed.	numeric	694 unique values 0 missing
Chi1_AEA.ri.	numeric	694 unique values 0 missing
Chi1_EA	numeric	694 unique values 0 missing
ATSC8i	numeric	851 unique values 0 missing
CENT	numeric	603 unique values 0 missing
RDCHI	numeric	657 unique values 0 missing
TIC1	numeric	884 unique values 0 missing
UNIP	numeric	181 unique values 0 missing
ICR	numeric	431 unique values 0 missing
CSI	numeric	497 unique values 0 missing
ATS2s	numeric	667 unique values 0 missing
ATS7e	numeric	779 unique values 0 missing
SpMaxA_AEA.bo.	numeric	176 unique values 0 missing
ATS1p	numeric	546 unique values 0 missing
ECC	numeric	346 unique values 0 missing
SpMax7_Bh.p.	numeric	432 unique values 0 missing
GGI7	numeric	399 unique values 0 missing
Eig06_EA.ri.	numeric	677 unique values 0 missing
PHI	numeric	826 unique values 0 missing
Eig05_EA.ed.	numeric	653 unique values 0 missing
SM14_AEA.dm.	numeric	653 unique values 0 missing
SpAD_EA.ri.	numeric	1121 unique values 0 missing
ON1V	numeric	787 unique values 0 missing
Eig14_EA.ed.	numeric	573 unique values 0 missing
SM09_AEA.ri.	numeric	573 unique values 0 missing
Eig14_EA.bo.	numeric	580 unique values 0 missing
SM02_AEA.bo.	numeric	306 unique values 0 missing
D.Dtr06	numeric	807 unique values 0 missing
SpMin8_Bh.m.	numeric	470 unique values 0 missing
Eig11_EA.bo.	numeric	556 unique values 0 missing
ATS8e	numeric	857 unique values 0 missing
ATS8i	numeric	804 unique values 0 missing
SM02_EA.ri.	numeric	548 unique values 0 missing
Chi0_EA.ed.	numeric	772 unique values 0 missing
MPC01	numeric	38 unique values 0 missing
MWC01	numeric	38 unique values 0 missing
nBO	numeric	38 unique values 0 missing
SRW02	numeric	38 unique values 0 missing
P_VSA_m_2	numeric	950 unique values 0 missing
MDDD	numeric	775 unique values 0 missing
Psi_i_t	numeric	20 unique values 0 missing
Eig04_EA.bo.	numeric	539 unique values 0 missing
SM14_AEA.ri.	numeric	539 unique values 0 missing
Eig11_AEA.bo.	numeric	522 unique values 0 missing
Eig11_AEA.dm.	numeric	691 unique values 0 missing
ATSC1i	numeric	476 unique values 0 missing
SpMax7_Bh.v.	numeric	475 unique values 0 missing
BBI	numeric	51 unique values 0 missing
MPC02	numeric	51 unique values 0 missing
SM02_EA	numeric	51 unique values 0 missing
Eig14_EA	numeric	467 unique values 0 missing
SM08_AEA.dm.	numeric	467 unique values 0 missing
TIC3	numeric	794 unique values 0 missing
CATS2D_02_AL	numeric	16 unique values 0 missing
ATS4s	numeric	710 unique values 0 missing
Eig11_AEA.ri.	numeric	714 unique values 0 missing
Eig11_EA.ri.	numeric	687 unique values 0 missing
Eig03_EA.bo.	numeric	527 unique values 0 missing
SM13_AEA.ri.	numeric	527 unique values 0 missing
Chi1_EA.ed.	numeric	732 unique values 0 missing
Eig11_EA.ed.	numeric	578 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1482

Number of instances (rows) of the dataset.

NumberOfFeatures

138

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

137

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

99.28

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.66

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.81

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

-0.29

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.22

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

2.24

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

Quartile2MeansOfNumericAtts

3.96

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

0.41

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

Quartile2StdDevOfNumericAtts

0.62

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

16.61

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

13.04

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

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.22

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

AutoCorrelation

-0.1

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

238.6

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.09

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

625.9

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

13195.32

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

20.91

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

20225.43

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

24.98

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

1.34

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

290.31

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.98