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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3962

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: CHEMBL3962 (TID: 11533), and it has 25 rows and 176 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.

178 features

pXC50 (target)	numeric	16 unique values 0 missing
molecule_id (row identifier)	nominal	25 unique values 0 missing
GATS2m	numeric	24 unique values 0 missing
GGI4	numeric	17 unique values 0 missing
piPC05	numeric	19 unique values 0 missing
piPC06	numeric	19 unique values 0 missing
piPC07	numeric	18 unique values 0 missing
piPC08	numeric	17 unique values 0 missing
piPC09	numeric	15 unique values 0 missing
ATSC5e	numeric	25 unique values 0 missing
BLTA96	numeric	23 unique values 0 missing
BLTD48	numeric	23 unique values 0 missing
BLTF96	numeric	23 unique values 0 missing
CATS2D_01_DA	numeric	2 unique values 0 missing
CATS2D_02_DL	numeric	3 unique values 0 missing
CATS2D_02_DN	numeric	2 unique values 0 missing
CATS2D_02_PN	numeric	2 unique values 0 missing
CATS2D_03_AL	numeric	6 unique values 0 missing
CATS2D_03_DD	numeric	2 unique values 0 missing
CATS2D_03_DP	numeric	2 unique values 0 missing
CATS2D_04_AL	numeric	7 unique values 0 missing
CATS2D_04_DL	numeric	5 unique values 0 missing
CATS2D_05_AL	numeric	5 unique values 0 missing
Eig01_AEA.dm.	numeric	6 unique values 0 missing
Eig01_EA.dm.	numeric	4 unique values 0 missing
Eig04_EA.bo.	numeric	18 unique values 0 missing
Eta_alpha_A	numeric	20 unique values 0 missing
Eta_F_A	numeric	25 unique values 0 missing
GATS5e	numeric	24 unique values 0 missing
GATS5s	numeric	24 unique values 0 missing
GGI3	numeric	12 unique values 0 missing
MATS1e	numeric	21 unique values 0 missing
MATS2m	numeric	23 unique values 0 missing
MLOGP	numeric	23 unique values 0 missing
nN	numeric	3 unique values 0 missing
NssSe	numeric	2 unique values 0 missing
PW4	numeric	18 unique values 0 missing
Se.064	numeric	2 unique values 0 missing
SM05_EA.dm.	numeric	4 unique values 0 missing
SM07_EA.dm.	numeric	4 unique values 0 missing
SM09_EA.dm.	numeric	4 unique values 0 missing
SM10_EA.dm.	numeric	4 unique values 0 missing
SM11_EA.dm.	numeric	4 unique values 0 missing
SM12_EA.dm.	numeric	4 unique values 0 missing
SM13_EA.dm.	numeric	4 unique values 0 missing
SM14_AEA.ri.	numeric	18 unique values 0 missing
SM14_EA.dm.	numeric	4 unique values 0 missing
SM15_EA.dm.	numeric	4 unique values 0 missing
SpAD_EA.dm.	numeric	8 unique values 0 missing
SpDiam_AEA.dm.	numeric	11 unique values 0 missing
SpDiam_EA.ri.	numeric	23 unique values 0 missing
SpMax2_Bh.s.	numeric	4 unique values 0 missing
SpMax_AEA.dm.	numeric	6 unique values 0 missing
SpMax_EA.dm.	numeric	4 unique values 0 missing
X0Av	numeric	22 unique values 0 missing
X5Av	numeric	21 unique values 0 missing
GATS1m	numeric	19 unique values 0 missing
SpDiam_EA.bo.	numeric	18 unique values 0 missing
X2A	numeric	17 unique values 0 missing
AMR	numeric	24 unique values 0 missing
ATS1s	numeric	24 unique values 0 missing
ATS2v	numeric	24 unique values 0 missing
ATS3v	numeric	24 unique values 0 missing
BID	numeric	18 unique values 0 missing
Chi0_AEA.bo.	numeric	19 unique values 0 missing
Chi0_AEA.dm.	numeric	19 unique values 0 missing
Chi0_AEA.ed.	numeric	19 unique values 0 missing
Chi0_AEA.ri.	numeric	19 unique values 0 missing
Chi0_EA	numeric	19 unique values 0 missing
Chi0_EA.bo.	numeric	19 unique values 0 missing
Chi0_EA.ri.	numeric	24 unique values 0 missing
Chi1_AEA.bo.	numeric	20 unique values 0 missing
Chi1_AEA.dm.	numeric	20 unique values 0 missing
Chi1_AEA.ed.	numeric	20 unique values 0 missing
Chi1_AEA.ri.	numeric	20 unique values 0 missing
Chi1_EA	numeric	20 unique values 0 missing
Chi1_EA.bo.	numeric	20 unique values 0 missing
Chi1_EA.ri.	numeric	25 unique values 0 missing
CID	numeric	18 unique values 0 missing
Dz	numeric	22 unique values 0 missing
Eig06_AEA.bo.	numeric	17 unique values 0 missing
Eig06_AEA.ri.	numeric	23 unique values 0 missing
Eig06_EA.bo.	numeric	19 unique values 0 missing
Eig06_EA.ri.	numeric	24 unique values 0 missing
Eig07_EA	numeric	18 unique values 0 missing
Eig07_EA.bo.	numeric	20 unique values 0 missing
Eig07_EA.ri.	numeric	20 unique values 0 missing
Eig14_EA	numeric	10 unique values 0 missing
Eig14_EA.bo.	numeric	13 unique values 0 missing
Eig14_EA.ed.	numeric	13 unique values 0 missing
Eig14_EA.ri.	numeric	16 unique values 0 missing
Eta_betaS	numeric	17 unique values 0 missing
Eta_epsi	numeric	22 unique values 0 missing
Eta_sh_y	numeric	23 unique values 0 missing
HDcpx	numeric	20 unique values 0 missing
IDDM	numeric	20 unique values 0 missing
IDM	numeric	20 unique values 0 missing
MPC01	numeric	12 unique values 0 missing
MWC01	numeric	12 unique values 0 missing
nBO	numeric	12 unique values 0 missing
piPC01	numeric	13 unique values 0 missing
Psi_e_0	numeric	25 unique values 0 missing
Psi_i_1	numeric	24 unique values 0 missing
Psi_i_s	numeric	24 unique values 0 missing
Psi_i_t	numeric	11 unique values 0 missing
S0K	numeric	18 unique values 0 missing
SCBO	numeric	13 unique values 0 missing
SM08_AEA.dm.	numeric	10 unique values 0 missing
SM09_AEA.ri.	numeric	13 unique values 0 missing
SM15_AEA.bo.	numeric	18 unique values 0 missing
SPI	numeric	20 unique values 0 missing
SpMAD_AEA.ed.	numeric	19 unique values 0 missing
SpMax1_Bh.e.	numeric	24 unique values 0 missing
SpMax5_Bh.s.	numeric	25 unique values 0 missing
SpMax7_Bh.p.	numeric	22 unique values 0 missing
SpMax7_Bh.v.	numeric	19 unique values 0 missing
SpMax8_Bh.s.	numeric	22 unique values 0 missing
SRW02	numeric	12 unique values 0 missing
TIC1	numeric	21 unique values 0 missing
X1Kup	numeric	24 unique values 0 missing
X1MulPer	numeric	23 unique values 0 missing
X1Per	numeric	23 unique values 0 missing
X2	numeric	20 unique values 0 missing
X4sol	numeric	25 unique values 0 missing
Xindex	numeric	19 unique values 0 missing
ATS3s	numeric	25 unique values 0 missing
ATS4s	numeric	25 unique values 0 missing
ATS5s	numeric	25 unique values 0 missing
Eig02_AEA.dm.	numeric	20 unique values 0 missing
Eig03_AEA.dm.	numeric	25 unique values 0 missing
Eig04_AEA.bo.	numeric	20 unique values 0 missing
Eig04_AEA.ri.	numeric	25 unique values 0 missing
Eig04_EA	numeric	19 unique values 0 missing
Eig04_EA.ri.	numeric	25 unique values 0 missing
Eig06_AEA.dm.	numeric	16 unique values 0 missing
MAXDP	numeric	25 unique values 0 missing
MPC03	numeric	18 unique values 0 missing
MPC04	numeric	19 unique values 0 missing
MPC07	numeric	16 unique values 0 missing
MPC08	numeric	14 unique values 0 missing
MPC09	numeric	14 unique values 0 missing
MWC04	numeric	19 unique values 0 missing
MWC05	numeric	20 unique values 0 missing
MWC06	numeric	20 unique values 0 missing
MWC07	numeric	20 unique values 0 missing
MWC08	numeric	20 unique values 0 missing
MWC09	numeric	20 unique values 0 missing
MWC10	numeric	20 unique values 0 missing
piID	numeric	19 unique values 0 missing
piPC03	numeric	18 unique values 0 missing
piPC04	numeric	19 unique values 0 missing
Pol	numeric	17 unique values 0 missing
SdO	numeric	25 unique values 0 missing
SM02_AEA.ed.	numeric	18 unique values 0 missing
SM02_EA.ed.	numeric	19 unique values 0 missing
SM02_EA.ri.	numeric	23 unique values 0 missing
SM03_AEA.ed.	numeric	19 unique values 0 missing
SM04_AEA.ed.	numeric	20 unique values 0 missing
SM04_EA	numeric	19 unique values 0 missing
SM04_EA.ed.	numeric	20 unique values 0 missing
SM04_EA.ri.	numeric	24 unique values 0 missing
SM05_AEA.ed.	numeric	20 unique values 0 missing
SM06_AEA.bo.	numeric	20 unique values 0 missing
SM06_EA	numeric	20 unique values 0 missing
SM06_EA.bo.	numeric	20 unique values 0 missing
SM06_EA.ri.	numeric	25 unique values 0 missing
SM07_AEA.bo.	numeric	20 unique values 0 missing
SM08_AEA.bo.	numeric	20 unique values 0 missing
SM08_EA.ri.	numeric	25 unique values 0 missing
SM10_EA.ri.	numeric	25 unique values 0 missing
SM11_EA.ri.	numeric	23 unique values 0 missing
SM12_AEA.bo.	numeric	19 unique values 0 missing
SM12_EA.ri.	numeric	25 unique values 0 missing
SM13_EA.ri.	numeric	24 unique values 0 missing
SM14_EA.ri.	numeric	25 unique values 0 missing
SM15_EA.ri.	numeric	24 unique values 0 missing
SpDiam_AEA.ed.	numeric	19 unique values 0 missing
SRW06	numeric	19 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

178

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

177

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

-0.13

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

Dimensionality

7.12

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.99

Second quartile (Median) of means 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

-0.26

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

1.75

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.08

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.78

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.11

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.01

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

24.66

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.55

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

106.58

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.44

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.15

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-4.95

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.56

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.38

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.38

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.88

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.55

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

MaxStdDevOfNumericAtts

33.16

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.28

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

1.36

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.48

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

6.41

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.49

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

AutoCorrelation

0.48

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties