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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL270

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: CHEMBL270 (TID: 10529), and it has 2578 rows and 140 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.

142 features

pXC50 (target)	numeric	1493 unique values 0 missing
molecule_id (row identifier)	nominal	2578 unique values 0 missing
Eig01_EA.ed.	numeric	774 unique values 0 missing
SM10_AEA.dm.	numeric	774 unique values 0 missing
SpMax_EA.ed.	numeric	774 unique values 0 missing
Eig01_EA.bo.	numeric	392 unique values 0 missing
SM11_AEA.ri.	numeric	392 unique values 0 missing
SpMax_EA.bo.	numeric	392 unique values 0 missing
Eig01_AEA.dm.	numeric	551 unique values 0 missing
SpMax_AEA.dm.	numeric	551 unique values 0 missing
SpDiam_AEA.dm.	numeric	551 unique values 0 missing
Eig01_AEA.ed.	numeric	535 unique values 0 missing
SpMax_AEA.ed.	numeric	535 unique values 0 missing
Eig01_AEA.bo.	numeric	546 unique values 0 missing
SpMax_AEA.bo.	numeric	546 unique values 0 missing
SpDiam_EA.bo.	numeric	402 unique values 0 missing
Eig02_AEA.ed.	numeric	695 unique values 0 missing
Eig02_EA.ed.	numeric	1004 unique values 0 missing
SM11_AEA.dm.	numeric	1004 unique values 0 missing
GATS6p	numeric	407 unique values 0 missing
Eig01_EA.ri.	numeric	532 unique values 0 missing
SpDiam_EA.ri.	numeric	532 unique values 0 missing
SpMax_EA.ri.	numeric	532 unique values 0 missing
SM08_EA.ed.	numeric	1234 unique values 0 missing
GATS6i	numeric	395 unique values 0 missing
Eig01_AEA.ri.	numeric	555 unique values 0 missing
SpMax_AEA.ri.	numeric	555 unique values 0 missing
Eig02_EA.bo.	numeric	493 unique values 0 missing
SM12_AEA.ri.	numeric	493 unique values 0 missing
Eig03_EA.ed.	numeric	1116 unique values 0 missing
SM12_AEA.dm.	numeric	1116 unique values 0 missing
SpDiam_AEA.bo.	numeric	615 unique values 0 missing
SpMin1_Bh.e.	numeric	201 unique values 0 missing
CATS2D_06_DL	numeric	33 unique values 0 missing
MATS1e	numeric	279 unique values 0 missing
SM15_EA.ri.	numeric	1353 unique values 0 missing
SM07_EA.ed.	numeric	1217 unique values 0 missing
GATS5p	numeric	371 unique values 0 missing
SM15_EA.ed.	numeric	1181 unique values 0 missing
SM12_EA.ri.	numeric	1354 unique values 0 missing
SM15_AEA.ed.	numeric	1168 unique values 0 missing
SM11_EA.ri.	numeric	1314 unique values 0 missing
GATS6e	numeric	846 unique values 0 missing
CATS2D_03_DL	numeric	32 unique values 0 missing
nArOH	numeric	6 unique values 0 missing
SpMin1_Bh.i.	numeric	205 unique values 0 missing
SM12_EA.ed.	numeric	1214 unique values 0 missing
SM13_EA.ed.	numeric	1179 unique values 0 missing
Eig02_AEA.ri.	numeric	609 unique values 0 missing
SM09_EA.ed.	numeric	1219 unique values 0 missing
SM14_EA.ed.	numeric	1164 unique values 0 missing
MATS7p	numeric	372 unique values 0 missing
SM11_AEA.ed.	numeric	1175 unique values 0 missing
SM11_EA.ed.	numeric	1194 unique values 0 missing
GATS7p	numeric	463 unique values 0 missing
SM13_EA.ri.	numeric	1343 unique values 0 missing
SM14_EA.ri.	numeric	1362 unique values 0 missing
MATS1p	numeric	319 unique values 0 missing
Eig02_EA.ri.	numeric	599 unique values 0 missing
SM15_EA	numeric	1235 unique values 0 missing
Eig03_AEA.ed.	numeric	731 unique values 0 missing
SM14_EA.dm.	numeric	530 unique values 0 missing
SM12_EA	numeric	1248 unique values 0 missing
Eig02_EA	numeric	602 unique values 0 missing
SM10_AEA.bo.	numeric	602 unique values 0 missing
SM06_EA.ed.	numeric	1209 unique values 0 missing
CATS2D_02_DL	numeric	23 unique values 0 missing
MATS1v	numeric	183 unique values 0 missing
SpDiam_EA.ed.	numeric	965 unique values 0 missing
Eig03_EA.bo.	numeric	654 unique values 0 missing
SM13_AEA.ri.	numeric	654 unique values 0 missing
SM15_EA.bo.	numeric	1263 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
MATS5s	numeric	457 unique values 0 missing
SM10_EA.ed.	numeric	1215 unique values 0 missing
CATS2D_09_DL	numeric	39 unique values 0 missing
SpMax3_Bh.i.	numeric	373 unique values 0 missing
SM14_EA.bo.	numeric	1262 unique values 0 missing
Eig02_AEA.bo.	numeric	582 unique values 0 missing
CATS2D_05_PL	numeric	15 unique values 0 missing
SM15_EA.dm.	numeric	412 unique values 0 missing
Eig01_EA	numeric	554 unique values 0 missing
SM09_AEA.bo.	numeric	554 unique values 0 missing
SpDiam_EA	numeric	554 unique values 0 missing
SpMax_EA	numeric	554 unique values 0 missing
MATS6p	numeric	310 unique values 0 missing
MATS7s	numeric	355 unique values 0 missing
GATS7i	numeric	430 unique values 0 missing
SM12_EA.dm.	numeric	555 unique values 0 missing
MATS5e	numeric	419 unique values 0 missing
SpMin1_Bh.p.	numeric	191 unique values 0 missing
nCbH	numeric	28 unique values 0 missing
GATS5v	numeric	325 unique values 0 missing
SM13_AEA.ed.	numeric	1194 unique values 0 missing
JGI4	numeric	55 unique values 0 missing
SM10_EA.bo.	numeric	1204 unique values 0 missing
MATS5i	numeric	369 unique values 0 missing
SM05_EA.dm.	numeric	364 unique values 0 missing
GATS6v	numeric	387 unique values 0 missing
ATSC6e	numeric	1324 unique values 0 missing
nRCOOR	numeric	5 unique values 0 missing
O.057	numeric	6 unique values 0 missing
SM13_EA.bo.	numeric	1254 unique values 0 missing
D.Dtr03	numeric	196 unique values 0 missing
nArCONR2	numeric	3 unique values 0 missing
SM14_AEA.ed.	numeric	1187 unique values 0 missing
GATS2e	numeric	681 unique values 0 missing
Eig05_EA.ed.	numeric	1243 unique values 0 missing
SM14_AEA.dm.	numeric	1243 unique values 0 missing
SM12_AEA.ed.	numeric	1200 unique values 0 missing
nCb.	numeric	16 unique values 0 missing
SpMax3_Bh.e.	numeric	388 unique values 0 missing
CATS2D_08_DL	numeric	32 unique values 0 missing
SM13_EA.dm.	numeric	420 unique values 0 missing
GATS6s	numeric	895 unique values 0 missing
SM03_EA.dm.	numeric	185 unique values 0 missing
D.Dtr11	numeric	270 unique values 0 missing
SpMax1_Bh.p.	numeric	292 unique values 0 missing
Eig11_EA.ed.	numeric	1181 unique values 0 missing
SM06_AEA.ri.	numeric	1181 unique values 0 missing
nRNR2	numeric	5 unique values 0 missing
SsNH2	numeric	920 unique values 0 missing
SM12_EA.bo.	numeric	1228 unique values 0 missing
SM09_EA.ri.	numeric	1288 unique values 0 missing
SM11_EA.bo.	numeric	1218 unique values 0 missing
MATS1s	numeric	237 unique values 0 missing
SpMax1_Bh.v.	numeric	296 unique values 0 missing
ATSC7s	numeric	2096 unique values 0 missing
SsOH	numeric	1295 unique values 0 missing
P_VSA_m_3	numeric	207 unique values 0 missing
SpMax2_Bh.s.	numeric	318 unique values 0 missing
SpMax6_Bh.i.	numeric	703 unique values 0 missing
SpMax6_Bh.e.	numeric	741 unique values 0 missing
P_VSA_LogP_4	numeric	272 unique values 0 missing
GATS5m	numeric	450 unique values 0 missing
O.060	numeric	5 unique values 0 missing
N.068	numeric	5 unique values 0 missing
Eig02_EA.dm.	numeric	158 unique values 0 missing
MATS7i	numeric	380 unique values 0 missing
Eig08_EA.ri.	numeric	997 unique values 0 missing
GATS7v	numeric	394 unique values 0 missing
nAB	numeric	28 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2578

Number of instances (rows) of the dataset.

NumberOfFeatures

142

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

141

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

0.06

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.54

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

0.48

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.53

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

4.82

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

0.46

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.37

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.68

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

MaxKurtosisOfNumericAtts

202.76

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.09

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

179.07

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

1.65

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

99.3

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.71

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.64

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.7

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

9.99

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.75

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

159.74

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.35

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.76

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

1.9

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

3.12

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

11.17

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.18

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.4

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

Show all 62 properties