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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4409

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: CHEMBL4409 (TID: 100010), and it has 725 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	436 unique values 0 missing
molecule_id (row identifier)	nominal	725 unique values 0 missing
Eig02_EA.ed.	numeric	382 unique values 0 missing
SM11_AEA.dm.	numeric	382 unique values 0 missing
SpMin3_Bh.i.	numeric	298 unique values 0 missing
Eig07_AEA.ed.	numeric	382 unique values 0 missing
Eig02_AEA.ri.	numeric	353 unique values 0 missing
Eta_B	numeric	195 unique values 0 missing
piID	numeric	447 unique values 0 missing
nPyrimidines	numeric	3 unique values 0 missing
ON1V	numeric	534 unique values 0 missing
Eig09_AEA.ed.	numeric	397 unique values 0 missing
Eig08_EA.ed.	numeric	427 unique values 0 missing
SM03_AEA.ri.	numeric	427 unique values 0 missing
SM03_EA.ri.	numeric	342 unique values 0 missing
SpMin3_Bh.e.	numeric	296 unique values 0 missing
SM14_EA	numeric	443 unique values 0 missing
SM04_EA	numeric	172 unique values 0 missing
PCD	numeric	411 unique values 0 missing
ATSC4i	numeric	535 unique values 0 missing
Eig08_AEA.ed.	numeric	393 unique values 0 missing
SM03_EA	numeric	17 unique values 0 missing
Eig01_EA.ri.	numeric	259 unique values 0 missing
SpMax_EA.ri.	numeric	259 unique values 0 missing
Eig06_EA	numeric	373 unique values 0 missing
SM14_AEA.bo.	numeric	373 unique values 0 missing
SpMin5_Bh.s.	numeric	314 unique values 0 missing
Eig02_EA	numeric	310 unique values 0 missing
SM10_AEA.bo.	numeric	310 unique values 0 missing
SM02_AEA.ed.	numeric	133 unique values 0 missing
SM13_EA	numeric	417 unique values 0 missing
O.	numeric	77 unique values 0 missing
piPC09	numeric	440 unique values 0 missing
SM05_EA	numeric	89 unique values 0 missing
ATS6p	numeric	477 unique values 0 missing
SM04_EA.ri.	numeric	441 unique values 0 missing
Ram	numeric	13 unique values 0 missing
SpAD_EA.ed.	numeric	509 unique values 0 missing
SRW06	numeric	262 unique values 0 missing
piPC03	numeric	284 unique values 0 missing
Eig13_EA.bo.	numeric	388 unique values 0 missing
MWC04	numeric	236 unique values 0 missing
Qindex	numeric	22 unique values 0 missing
SpMax6_Bh.v.	numeric	337 unique values 0 missing
SpAD_EA	numeric	505 unique values 0 missing
SpMax6_Bh.p.	numeric	318 unique values 0 missing
P_VSA_MR_1	numeric	82 unique values 0 missing
ATSC7v	numeric	695 unique values 0 missing
SpAD_AEA.bo.	numeric	526 unique values 0 missing
SM02_AEA.bo.	numeric	220 unique values 0 missing
SpAD_AEA.ri.	numeric	695 unique values 0 missing
ATS4i	numeric	501 unique values 0 missing
SM05_AEA.ed.	numeric	360 unique values 0 missing
SM06_EA	numeric	350 unique values 0 missing
SM03_AEA.bo.	numeric	294 unique values 0 missing
SpAD_EA.bo.	numeric	529 unique values 0 missing
C.030	numeric	2 unique values 0 missing
SpMin3_Bh.v.	numeric	281 unique values 0 missing
SpAD_AEA.ed.	numeric	505 unique values 0 missing
MWC03	numeric	132 unique values 0 missing
ZM2	numeric	132 unique values 0 missing
piPC08	numeric	420 unique values 0 missing
piPC05	numeric	363 unique values 0 missing
Eig14_AEA.ed.	numeric	349 unique values 0 missing
ATS7i	numeric	533 unique values 0 missing
O.060	numeric	6 unique values 0 missing
SRW04	numeric	97 unique values 0 missing
SpMin3_Bh.m.	numeric	285 unique values 0 missing
SM13_AEA.ed.	numeric	421 unique values 0 missing
Eig08_AEA.ri.	numeric	422 unique values 0 missing
SM06_AEA.ed.	numeric	368 unique values 0 missing
Eig05_EA.ri.	numeric	423 unique values 0 missing
SM15_EA	numeric	447 unique values 0 missing
MWC08	numeric	351 unique values 0 missing
ATSC6i	numeric	548 unique values 0 missing
Eig04_EA.dm.	numeric	35 unique values 0 missing
Eig13_AEA.ri.	numeric	464 unique values 0 missing
Eig13_EA.ed.	numeric	395 unique values 0 missing
Eig13_EA.ri.	numeric	438 unique values 0 missing
SM08_AEA.ri.	numeric	395 unique values 0 missing
SpMax6_Bh.i.	numeric	316 unique values 0 missing
Eig13_AEA.bo.	numeric	374 unique values 0 missing
Eig08_EA.ri.	numeric	435 unique values 0 missing
SpMin6_Bh.i.	numeric	320 unique values 0 missing
MWC02	numeric	67 unique values 0 missing
ZM1	numeric	67 unique values 0 missing
BBI	numeric	43 unique values 0 missing
MPC02	numeric	43 unique values 0 missing
SM02_EA	numeric	43 unique values 0 missing
SM12_AEA.ed.	numeric	420 unique values 0 missing
Eig06_AEA.bo.	numeric	363 unique values 0 missing
ATSC7m	numeric	698 unique values 0 missing
Eig02_AEA.bo.	numeric	273 unique values 0 missing
SM04_AEA.ed.	numeric	331 unique values 0 missing
SM04_AEA.bo.	numeric	323 unique values 0 missing
Eig02_EA.ri.	numeric	352 unique values 0 missing
nArOR	numeric	6 unique values 0 missing
SM12_EA	numeric	416 unique values 0 missing
Eig05_AEA.ri.	numeric	414 unique values 0 missing
ATS3i	numeric	474 unique values 0 missing
ATS4e	numeric	497 unique values 0 missing
SpMin5_Bh.e.	numeric	342 unique values 0 missing
SpMAD_EA.dm.	numeric	250 unique values 0 missing
Eig12_AEA.ed.	numeric	346 unique values 0 missing
ATSC5i	numeric	526 unique values 0 missing
SpMin5_Bh.p.	numeric	312 unique values 0 missing
ATS7e	numeric	528 unique values 0 missing
SM14_AEA.ed.	numeric	433 unique values 0 missing
P_VSA_e_1	numeric	27 unique values 0 missing
P_VSA_m_1	numeric	27 unique values 0 missing
P_VSA_s_2	numeric	66 unique values 0 missing
P_VSA_v_1	numeric	27 unique values 0 missing
SM02_EA.ri.	numeric	390 unique values 0 missing
Eig04_EA.ed.	numeric	433 unique values 0 missing
SM13_AEA.dm.	numeric	433 unique values 0 missing
Chi1_AEA.bo.	numeric	446 unique values 0 missing
Chi1_AEA.dm.	numeric	446 unique values 0 missing
Chi1_AEA.ed.	numeric	446 unique values 0 missing
Chi1_AEA.ri.	numeric	446 unique values 0 missing
Chi1_EA	numeric	446 unique values 0 missing
ISIZ	numeric	48 unique values 0 missing
nAT	numeric	48 unique values 0 missing
SpMin5_Bh.v.	numeric	292 unique values 0 missing
SpMax6_Bh.e.	numeric	334 unique values 0 missing
SM11_EA	numeric	414 unique values 0 missing
SM04_EA.bo.	numeric	321 unique values 0 missing
SpMin5_Bh.i.	numeric	339 unique values 0 missing
SpMin3_Bh.p.	numeric	280 unique values 0 missing
SM15_AEA.ed.	numeric	434 unique values 0 missing
Eig05_EA	numeric	354 unique values 0 missing
SM13_AEA.bo.	numeric	354 unique values 0 missing
SpMax3_Bh.p.	numeric	320 unique values 0 missing
SpMax1_Bh.i.	numeric	167 unique values 0 missing
SNar	numeric	115 unique values 0 missing
Xt	numeric	83 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

725

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.

MeanKurtosisOfNumericAtts

0.48

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

21.47

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.21

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.17

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

AutoCorrelation

0.16

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.26

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

Dimensionality

0.19

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.04

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.7

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.

MeanStdDevOfNumericAtts

4.02

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.04

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.3

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.31

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

MaxKurtosisOfNumericAtts

12.84

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.06

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

259.33

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

0.75

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

99.26

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.89

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.66

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.

MaxSkewnessOfNumericAtts

3.85

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.32

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

61.43

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.08

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.98

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

2.15

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.

Show all 62 properties