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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3438

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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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: CHEMBL3438 (TID: 10216), and it has 864 rows and 138 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.

140 features

pXC50 (target)	numeric	107 unique values 0 missing
molecule_id (row identifier)	nominal	864 unique values 0 missing
CATS2D_07_AL	numeric	20 unique values 0 missing
SpMin5_Bh.e.	numeric	462 unique values 0 missing
SpMin5_Bh.v.	numeric	464 unique values 0 missing
Eig03_EA.ri.	numeric	509 unique values 0 missing
SpMin8_Bh.p.	numeric	461 unique values 0 missing
ATS5i	numeric	647 unique values 0 missing
ATS5e	numeric	642 unique values 0 missing
SpMin5_Bh.p.	numeric	445 unique values 0 missing
SpMin5_Bh.s.	numeric	465 unique values 0 missing
ATS3i	numeric	593 unique values 0 missing
Eig03_AEA.ri.	numeric	505 unique values 0 missing
Eig03_EA	numeric	475 unique values 0 missing
SM11_AEA.bo.	numeric	475 unique values 0 missing
Eig12_AEA.dm.	numeric	548 unique values 0 missing
ATS2e	numeric	566 unique values 0 missing
ATSC4p	numeric	807 unique values 0 missing
SM06_EA.ri.	numeric	617 unique values 0 missing
ATS7s	numeric	672 unique values 0 missing
ATSC3m	numeric	823 unique values 0 missing
MWC05	numeric	522 unique values 0 missing
SpMin8_Bh.e.	numeric	441 unique values 0 missing
ATS4e	numeric	634 unique values 0 missing
MPC03	numeric	83 unique values 0 missing
ATS3e	numeric	595 unique values 0 missing
ATS4v	numeric	598 unique values 0 missing
ATS3v	numeric	566 unique values 0 missing
ATS8s	numeric	691 unique values 0 missing
Eig12_AEA.bo.	numeric	516 unique values 0 missing
Eig13_EA.ed.	numeric	582 unique values 0 missing
SM08_AEA.ri.	numeric	582 unique values 0 missing
Eig12_AEA.ri.	numeric	580 unique values 0 missing
SM04_EA.ri.	numeric	580 unique values 0 missing
ATSC3p	numeric	800 unique values 0 missing
SpMin5_Bh.i.	numeric	461 unique values 0 missing
Eig12_EA.ri.	numeric	587 unique values 0 missing
ATS4i	numeric	619 unique values 0 missing
SpMin8_Bh.i.	numeric	424 unique values 0 missing
X4	numeric	720 unique values 0 missing
Eig12_EA.bo.	numeric	548 unique values 0 missing
Eig12_EA	numeric	513 unique values 0 missing
SM06_AEA.dm.	numeric	513 unique values 0 missing
X5	numeric	727 unique values 0 missing
SpMin3_Bh.s.	numeric	429 unique values 0 missing
ATS2v	numeric	541 unique values 0 missing
SpMin5_Bh.m.	numeric	451 unique values 0 missing
Psi_i_1	numeric	791 unique values 0 missing
MWC04	numeric	365 unique values 0 missing
Eig03_AEA.bo.	numeric	462 unique values 0 missing
Eig11_EA.ri.	numeric	549 unique values 0 missing
X3	numeric	711 unique values 0 missing
X1MulPer	numeric	778 unique values 0 missing
Eig11_AEA.dm.	numeric	522 unique values 0 missing
ATS7i	numeric	665 unique values 0 missing
GGI3	numeric	293 unique values 0 missing
Eta_L	numeric	760 unique values 0 missing
Eig13_AEA.ed.	numeric	496 unique values 0 missing
Eig11_EA	numeric	492 unique values 0 missing
SM05_AEA.dm.	numeric	492 unique values 0 missing
SpAD_EA.ed.	numeric	750 unique values 0 missing
SM03_AEA.ed.	numeric	480 unique values 0 missing
SM05_EA.ri.	numeric	607 unique values 0 missing
Eig15_AEA.ed.	numeric	513 unique values 0 missing
Eig11_EA.ed.	numeric	567 unique values 0 missing
SM06_AEA.ri.	numeric	567 unique values 0 missing
MWC06	numeric	550 unique values 0 missing
CIC0	numeric	599 unique values 0 missing
ATS8e	numeric	682 unique values 0 missing
ATS7m	numeric	658 unique values 0 missing
Chi1_EA.bo.	numeric	728 unique values 0 missing
Eig11_AEA.ri.	numeric	568 unique values 0 missing
X1Kup	numeric	782 unique values 0 missing
Eig15_EA.ri.	numeric	636 unique values 0 missing
ATSC3v	numeric	809 unique values 0 missing
SpMin4_Bh.s.	numeric	483 unique values 0 missing
ATSC5m	numeric	839 unique values 0 missing
SRW08	numeric	507 unique values 0 missing
MWC03	numeric	197 unique values 0 missing
ZM2	numeric	197 unique values 0 missing
Eig14_AEA.ed.	numeric	534 unique values 0 missing
SRW10	numeric	542 unique values 0 missing
X1Per	numeric	782 unique values 0 missing
Eig15_EA.ed.	numeric	601 unique values 0 missing
SM10_AEA.ri.	numeric	601 unique values 0 missing
Eig10_EA.ed.	numeric	610 unique values 0 missing
SM05_AEA.ri.	numeric	610 unique values 0 missing
SM07_EA.ri.	numeric	637 unique values 0 missing
ATS1i	numeric	554 unique values 0 missing
Eig11_AEA.bo.	numeric	501 unique values 0 missing
Eig15_AEA.ri.	numeric	618 unique values 0 missing
Eig10_AEA.ed.	numeric	530 unique values 0 missing
ATSC5p	numeric	815 unique values 0 missing
SpMax8_Bh.e.	numeric	448 unique values 0 missing
ATSC7m	numeric	827 unique values 0 missing
Eig09_EA.ri.	numeric	530 unique values 0 missing
SpMax8_Bh.p.	numeric	454 unique values 0 missing
SpMax8_Bh.m.	numeric	488 unique values 0 missing
SM02_AEA.ed.	numeric	199 unique values 0 missing
ATS2p	numeric	573 unique values 0 missing
Eig10_EA	numeric	492 unique values 0 missing
SM04_AEA.dm.	numeric	492 unique values 0 missing
SpMin2_Bh.s.	numeric	336 unique values 0 missing
ON1V	numeric	698 unique values 0 missing
SM08_EA.ri.	numeric	650 unique values 0 missing
Eig15_EA	numeric	535 unique values 0 missing
SM09_AEA.dm.	numeric	535 unique values 0 missing
MWC07	numeric	566 unique values 0 missing
ATS3p	numeric	579 unique values 0 missing
RDSQ	numeric	753 unique values 0 missing
SM02_EA.ed.	numeric	368 unique values 0 missing
SpMaxA_EA.bo.	numeric	166 unique values 0 missing
ATS6s	numeric	646 unique values 0 missing
Eig15_AEA.dm.	numeric	599 unique values 0 missing
P_VSA_MR_7	numeric	139 unique values 0 missing
Eig06_AEA.ed.	numeric	587 unique values 0 missing
Eig12_AEA.ed.	numeric	509 unique values 0 missing
ATS2i	numeric	583 unique values 0 missing
SpMax7_Bh.i.	numeric	456 unique values 0 missing
Eig14_EA.ri.	numeric	614 unique values 0 missing
SM04_AEA.ed.	numeric	532 unique values 0 missing
SpMin8_Bh.v.	numeric	444 unique values 0 missing
SRW06	numeric	409 unique values 0 missing
SpMax7_Bh.v.	numeric	468 unique values 0 missing
SM02_EA.ri.	numeric	558 unique values 0 missing
GGI5	numeric	428 unique values 0 missing
Eig12_EA.ed.	numeric	578 unique values 0 missing
SM07_AEA.ri.	numeric	578 unique values 0 missing
ATS1e	numeric	546 unique values 0 missing
SpMin1_Bh.s.	numeric	297 unique values 0 missing
SM04_EA	numeric	248 unique values 0 missing
ATSC6v	numeric	824 unique values 0 missing
Si	numeric	753 unique values 0 missing
Eig04_AEA.dm.	numeric	540 unique values 0 missing
SpMax8_Bh.v.	numeric	461 unique values 0 missing
nBT	numeric	71 unique values 0 missing
Eig11_EA.bo.	numeric	543 unique values 0 missing
Pol	numeric	70 unique values 0 missing
ATS7v	numeric	663 unique values 0 missing
SpAD_EA.ri.	numeric	833 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

864

Number of instances (rows) of the dataset.

NumberOfFeatures

140

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

139

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

0.16

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.33

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

-0.17

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.87

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2.94

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

-0.23

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.06

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.56

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

MaxKurtosisOfNumericAtts

27.98

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.62

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

254.61

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

1.74

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

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.98

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.39

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.54

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.04

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.07

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

89.99

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.06

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.71

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

1.17

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

1.93

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

9.91

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.73

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.75

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.29

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

Show all 62 properties