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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2039

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2039 (TID: 104), and it has 1164 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	877 unique values 0 missing
molecule_id (row identifier)	nominal	1164 unique values 0 missing
HVcpx	numeric	515 unique values 0 missing
IDE	numeric	539 unique values 0 missing
AECC	numeric	458 unique values 0 missing
MSD	numeric	667 unique values 0 missing
DECC	numeric	433 unique values 0 missing
ICR	numeric	333 unique values 0 missing
GGI10	numeric	127 unique values 0 missing
MLOGP2	numeric	744 unique values 0 missing
BLTA96	numeric	336 unique values 0 missing
MLOGP	numeric	698 unique values 0 missing
BLTF96	numeric	294 unique values 0 missing
BLTD48	numeric	323 unique values 0 missing
SpMax2_Bh.p.	numeric	341 unique values 0 missing
ALOGP	numeric	805 unique values 0 missing
ALOGP2	numeric	878 unique values 0 missing
JGI10	numeric	18 unique values 0 missing
MDDD	numeric	682 unique values 0 missing
SpMax2_Bh.e.	numeric	288 unique values 0 missing
UNIP	numeric	134 unique values 0 missing
GGI9	numeric	180 unique values 0 missing
Eig04_AEA.bo.	numeric	500 unique values 0 missing
Eig03_AEA.bo.	numeric	510 unique values 0 missing
Eig03_EA.bo.	numeric	544 unique values 0 missing
SM13_AEA.ri.	numeric	544 unique values 0 missing
SMTIV	numeric	926 unique values 0 missing
P_VSA_e_2	numeric	787 unique values 0 missing
Eig04_AEA.dm.	numeric	655 unique values 0 missing
SpMin2_Bh.v.	numeric	280 unique values 0 missing
SpMaxA_EA.ed.	numeric	299 unique values 0 missing
nC	numeric	29 unique values 0 missing
Eig04_EA.bo.	numeric	546 unique values 0 missing
SM14_AEA.ri.	numeric	546 unique values 0 missing
SpMax2_Bh.v.	numeric	336 unique values 0 missing
GMTIV	numeric	952 unique values 0 missing
CATS2D_08_LL	numeric	25 unique values 0 missing
RDCHI	numeric	590 unique values 0 missing
SpMax2_Bh.i.	numeric	274 unique values 0 missing
Eig13_AEA.bo.	numeric	545 unique values 0 missing
ATS1p	numeric	467 unique values 0 missing
NaasC	numeric	12 unique values 0 missing
SpMin2_Bh.i.	numeric	301 unique values 0 missing
MATS3i	numeric	355 unique values 0 missing
GMTI	numeric	710 unique values 0 missing
Hy	numeric	264 unique values 0 missing
SpMin2_Bh.m.	numeric	304 unique values 0 missing
SpMin2_Bh.p.	numeric	282 unique values 0 missing
Eig14_AEA.bo.	numeric	510 unique values 0 missing
Eig11_AEA.dm.	numeric	693 unique values 0 missing
Eig04_EA.ed.	numeric	617 unique values 0 missing
SM13_AEA.dm.	numeric	617 unique values 0 missing
P_VSA_p_3	numeric	790 unique values 0 missing
P_VSA_v_3	numeric	790 unique values 0 missing
SAdon	numeric	35 unique values 0 missing
Eig11_AEA.bo.	numeric	534 unique values 0 missing
Eig10_AEA.dm.	numeric	660 unique values 0 missing
CATS2D_03_DA	numeric	4 unique values 0 missing
SpMax6_Bh.p.	numeric	419 unique values 0 missing
GATS1i	numeric	499 unique values 0 missing
Eig08_AEA.bo.	numeric	477 unique values 0 missing
Eig04_AEA.ri.	numeric	583 unique values 0 missing
Psi_i_s	numeric	431 unique values 0 missing
piPC01	numeric	76 unique values 0 missing
SCBO	numeric	76 unique values 0 missing
Psi_e_0	numeric	808 unique values 0 missing
SpMax7_Bh.m.	numeric	465 unique values 0 missing
SpMaxA_AEA.bo.	numeric	207 unique values 0 missing
Eta_betaP	numeric	50 unique values 0 missing
Eta_beta	numeric	138 unique values 0 missing
SpAD_EA.bo.	numeric	817 unique values 0 missing
Eig11_EA	numeric	525 unique values 0 missing
SM05_AEA.dm.	numeric	525 unique values 0 missing
CATS2D_05_LL	numeric	25 unique values 0 missing
MATS1s	numeric	293 unique values 0 missing
Eig08_EA.bo.	numeric	530 unique values 0 missing
Eig12_AEA.dm.	numeric	704 unique values 0 missing
ATS1v	numeric	477 unique values 0 missing
P_VSA_m_2	numeric	787 unique values 0 missing
SpMaxA_AEA.ri.	numeric	177 unique values 0 missing
BID	numeric	147 unique values 0 missing
S1K	numeric	568 unique values 0 missing
X1Mad	numeric	860 unique values 0 missing
XMOD	numeric	856 unique values 0 missing
PCR	numeric	334 unique values 0 missing
Eig10_AEA.bo.	numeric	568 unique values 0 missing
Ui	numeric	28 unique values 0 missing
SpMin6_Bh.i.	numeric	409 unique values 0 missing
P_VSA_i_2	numeric	785 unique values 0 missing
Eig04_EA	numeric	466 unique values 0 missing
SM12_AEA.bo.	numeric	466 unique values 0 missing
H.050	numeric	6 unique values 0 missing
nHDon	numeric	6 unique values 0 missing
Eig10_AEA.ri.	numeric	682 unique values 0 missing
Eig09_AEA.dm.	numeric	600 unique values 0 missing
Eig03_EA	numeric	458 unique values 0 missing
SM11_AEA.bo.	numeric	458 unique values 0 missing
SpMax6_Bh.v.	numeric	423 unique values 0 missing
Eig15_AEA.bo.	numeric	493 unique values 0 missing
Psi_e_1	numeric	826 unique values 0 missing
Eig09_EA.bo.	numeric	590 unique values 0 missing
ZM1MulPer	numeric	925 unique values 0 missing
Eig07_AEA.bo.	numeric	505 unique values 0 missing
Eig13_AEA.ri.	numeric	641 unique values 0 missing
piPC02	numeric	187 unique values 0 missing
SM02_EA.bo.	numeric	187 unique values 0 missing
SM02_AEA.bo.	numeric	269 unique values 0 missing
IDDM	numeric	263 unique values 0 missing
Eig12_AEA.bo.	numeric	554 unique values 0 missing
Eig11_AEA.ri.	numeric	678 unique values 0 missing
Eig10_EA.ed.	numeric	591 unique values 0 missing
SM05_AEA.ri.	numeric	591 unique values 0 missing
ZM1V	numeric	191 unique values 0 missing
Eig03_EA.ri.	numeric	573 unique values 0 missing
X2	numeric	646 unique values 0 missing
MW	numeric	691 unique values 0 missing
SpAD_AEA.dm.	numeric	1020 unique values 0 missing
X0	numeric	243 unique values 0 missing
Eig10_EA.ri.	numeric	677 unique values 0 missing
SsNH2	numeric	117 unique values 0 missing
SM04_EA.bo.	numeric	523 unique values 0 missing
Eig11_EA.ed.	numeric	607 unique values 0 missing
SM06_AEA.ri.	numeric	607 unique values 0 missing
ATS2p	numeric	512 unique values 0 missing
Chi0_AEA.bo.	numeric	444 unique values 0 missing
Chi0_AEA.dm.	numeric	444 unique values 0 missing
Chi0_AEA.ed.	numeric	444 unique values 0 missing
Chi0_AEA.ri.	numeric	444 unique values 0 missing
Chi0_EA	numeric	444 unique values 0 missing
nSK	numeric	32 unique values 0 missing
Yindex	numeric	436 unique values 0 missing
Eig03_AEA.ri.	numeric	570 unique values 0 missing
SpMax8_Bh.m.	numeric	520 unique values 0 missing
P_VSA_s_3	numeric	683 unique values 0 missing
SM06_EA.bo.	numeric	602 unique values 0 missing
SM03_AEA.bo.	numeric	396 unique values 0 missing
CATS2D_04_PL	numeric	5 unique values 0 missing
Chi0_EA.ri.	numeric	882 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1164

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.

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

0.12

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.55

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

-0.2

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.1

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

132.43

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

-0.07

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.81

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.67

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

MaxKurtosisOfNumericAtts

34.81

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.28

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

14375.41

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

6.37

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

99.28

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.83

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.81

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.74

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.51

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

8980.58

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.03

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.91

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

0.88

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

5.28

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

217.67

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.33

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.03

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.28

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

Show all 62 properties