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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL309

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: CHEMBL309 (TID: 12076), and it has 512 rows and 133 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.

135 features

pXC50 (target)	numeric	367 unique values 0 missing
molecule_id (row identifier)	nominal	512 unique values 0 missing
CATS2D_01_LL	numeric	31 unique values 0 missing
CATS2D_03_AL	numeric	26 unique values 0 missing
ATSC1m	numeric	377 unique values 0 missing
CATS2D_02_LL	numeric	31 unique values 0 missing
Eig15_EA.bo.	numeric	254 unique values 0 missing
Eig15_AEA.dm.	numeric	297 unique values 0 missing
SM13_AEA.ed.	numeric	287 unique values 0 missing
SpMax1_Bh.v.	numeric	198 unique values 0 missing
SM14_AEA.ed.	numeric	282 unique values 0 missing
CATS2D_03_LL	numeric	29 unique values 0 missing
CATS2D_06_LL	numeric	26 unique values 0 missing
CATS2D_05_LL	numeric	29 unique values 0 missing
P_VSA_e_1	numeric	51 unique values 0 missing
P_VSA_m_1	numeric	51 unique values 0 missing
P_VSA_s_2	numeric	65 unique values 0 missing
P_VSA_v_1	numeric	51 unique values 0 missing
SM07_EA.ed.	numeric	279 unique values 0 missing
SM06_EA.ed.	numeric	298 unique values 0 missing
CATS2D_08_LL	numeric	29 unique values 0 missing
CATS2D_02_AL	numeric	23 unique values 0 missing
SM08_EA.ed.	numeric	293 unique values 0 missing
SM15_AEA.ed.	numeric	275 unique values 0 missing
SM05_AEA.ed.	numeric	305 unique values 0 missing
ATSC1s	numeric	427 unique values 0 missing
SpMin1_Bh.m.	numeric	178 unique values 0 missing
SM13_EA.ed.	numeric	258 unique values 0 missing
SM14_EA.ed.	numeric	247 unique values 0 missing
SM15_EA.ed.	numeric	243 unique values 0 missing
Eig15_EA.ri.	numeric	300 unique values 0 missing
ATSC6p	numeric	447 unique values 0 missing
MWC07	numeric	308 unique values 0 missing
SM08_EA.ri.	numeric	393 unique values 0 missing
nCIR	numeric	16 unique values 0 missing
X1v	numeric	422 unique values 0 missing
SM10_EA.ri.	numeric	392 unique values 0 missing
ATS2p	numeric	361 unique values 0 missing
MWC08	numeric	307 unique values 0 missing
Eig01_EA.ed.	numeric	180 unique values 0 missing
SM10_AEA.dm.	numeric	180 unique values 0 missing
SpMax_EA.ed.	numeric	180 unique values 0 missing
X5v	numeric	424 unique values 0 missing
SM09_EA.ed.	numeric	270 unique values 0 missing
SM10_EA.ed.	numeric	272 unique values 0 missing
ATSC5m	numeric	454 unique values 0 missing
MWC09	numeric	302 unique values 0 missing
SM11_EA.ed.	numeric	261 unique values 0 missing
SM12_EA.ed.	numeric	262 unique values 0 missing
X4sol	numeric	365 unique values 0 missing
SM06_EA	numeric	302 unique values 0 missing
SM06_AEA.ed.	numeric	316 unique values 0 missing
ATS5p	numeric	398 unique values 0 missing
MWC06	numeric	300 unique values 0 missing
SM13_EA	numeric	303 unique values 0 missing
SM07_EA.ri.	numeric	364 unique values 0 missing
SM14_EA.ri.	numeric	381 unique values 0 missing
SpMin2_Bh.v.	numeric	198 unique values 0 missing
SM08_AEA.bo.	numeric	319 unique values 0 missing
ATSC5p	numeric	448 unique values 0 missing
SM14_EA	numeric	306 unique values 0 missing
SM15_EA	numeric	292 unique values 0 missing
SRW10	numeric	295 unique values 0 missing
TWC	numeric	312 unique values 0 missing
SM12_EA.ri.	numeric	397 unique values 0 missing
ATS5v	numeric	396 unique values 0 missing
SM13_EA.ri.	numeric	374 unique values 0 missing
SM15_EA.ri.	numeric	370 unique values 0 missing
SM05_AEA.bo.	numeric	305 unique values 0 missing
SM06_AEA.bo.	numeric	321 unique values 0 missing
ATS6p	numeric	410 unique values 0 missing
SM07_AEA.ed.	numeric	303 unique values 0 missing
ATS4v	numeric	396 unique values 0 missing
Sp	numeric	348 unique values 0 missing
SpDiam_EA.ed.	numeric	203 unique values 0 missing
SpMax7_Bh.m.	numeric	293 unique values 0 missing
SM03_EA.ed.	numeric	204 unique values 0 missing
ATSC6m	numeric	449 unique values 0 missing
ZM2Mad	numeric	426 unique values 0 missing
ATS1m	numeric	336 unique values 0 missing
TRS	numeric	36 unique values 0 missing
nC	numeric	43 unique values 0 missing
ATSC6i	numeric	403 unique values 0 missing
SM04_EA.ri.	numeric	371 unique values 0 missing
Eig10_EA	numeric	213 unique values 0 missing
SM04_AEA.dm.	numeric	213 unique values 0 missing
SM11_EA.ri.	numeric	388 unique values 0 missing
SM04_AEA.ed.	numeric	297 unique values 0 missing
GGI10	numeric	131 unique values 0 missing
SRW08	numeric	299 unique values 0 missing
Eig01_AEA.ed.	numeric	153 unique values 0 missing
SpMax_AEA.ed.	numeric	153 unique values 0 missing
SpMax1_Bh.e.	numeric	180 unique values 0 missing
Chi1_EA.bo.	numeric	355 unique values 0 missing
SM09_EA.ri.	numeric	367 unique values 0 missing
SM02_EA.ed.	numeric	250 unique values 0 missing
SM04_EA.ed.	numeric	327 unique values 0 missing
nH	numeric	52 unique values 0 missing
MWC05	numeric	295 unique values 0 missing
nBT	numeric	86 unique values 0 missing
Eig10_AEA.ri.	numeric	280 unique values 0 missing
ZM1Mad	numeric	397 unique values 0 missing
ATS2v	numeric	343 unique values 0 missing
ATS2e	numeric	335 unique values 0 missing
Qindex	numeric	43 unique values 0 missing
ATS7m	numeric	392 unique values 0 missing
ATS6i	numeric	391 unique values 0 missing
Eta_C	numeric	449 unique values 0 missing
SM07_AEA.bo.	numeric	315 unique values 0 missing
ON1V	numeric	374 unique values 0 missing
ATSC6v	numeric	443 unique values 0 missing
ATS3m	numeric	362 unique values 0 missing
ATS3v	numeric	377 unique values 0 missing
ATS4p	numeric	387 unique values 0 missing
ALOGP	numeric	419 unique values 0 missing
ALOGP2	numeric	427 unique values 0 missing
D.Dtr06	numeric	322 unique values 0 missing
ATS2m	numeric	355 unique values 0 missing
ATSC3p	numeric	439 unique values 0 missing
SpMin4_Bh.e.	numeric	281 unique values 0 missing
piPC03	numeric	222 unique values 0 missing
IDM	numeric	324 unique values 0 missing
ATS3p	numeric	378 unique values 0 missing
MPC04	numeric	117 unique values 0 missing
SpMax2_Bh.v.	numeric	248 unique values 0 missing
X3	numeric	338 unique values 0 missing
SpMin2_Bh.m.	numeric	193 unique values 0 missing
ATS4m	numeric	398 unique values 0 missing
Eig15_EA.ed.	numeric	237 unique values 0 missing
SM10_AEA.ri.	numeric	237 unique values 0 missing
SpMin8_Bh.s.	numeric	230 unique values 0 missing
TIC2	numeric	401 unique values 0 missing
BID	numeric	143 unique values 0 missing
ATSC3i	numeric	393 unique values 0 missing
ATS6m	numeric	394 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

512

Number of instances (rows) of the dataset.

NumberOfFeatures

135

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

134

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

0.61

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

Dimensionality

0.26

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

9.42

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

0.36

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

11.36

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.24

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

1.16

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.64

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.84

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

25.28

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

3.95

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

309

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.26

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

16.57

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.45

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.74

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

0.07

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.54

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.34

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.18

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.54

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

MaxStdDevOfNumericAtts

314.97

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.93

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

2.45

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.54

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

25.95

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.57

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

AutoCorrelation

-0.26

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