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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3589

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL3589 (TID: 10185), and it has 430 rows and 132 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.

134 features

pXC50 (target)	numeric	210 unique values 0 missing
molecule_id (row identifier)	nominal	430 unique values 0 missing
SaaN	numeric	357 unique values 0 missing
C.039	numeric	2 unique values 0 missing
D.Dtr11	numeric	26 unique values 0 missing
nArCO	numeric	2 unique values 0 missing
nPyrimidines	numeric	3 unique values 0 missing
nR11	numeric	2 unique values 0 missing
C.030	numeric	3 unique values 0 missing
N.075	numeric	6 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
D.Dtr07	numeric	27 unique values 0 missing
nR07	numeric	2 unique values 0 missing
SdO	numeric	104 unique values 0 missing
nN	numeric	8 unique values 0 missing
GATS8e	numeric	313 unique values 0 missing
P_VSA_e_3	numeric	87 unique values 0 missing
MATS8m	numeric	277 unique values 0 missing
H.049	numeric	5 unique values 0 missing
SpMin5_Bh.s.	numeric	228 unique values 0 missing
D.Dtr09	numeric	156 unique values 0 missing
Eta_sh_x	numeric	22 unique values 0 missing
SpAD_EA.dm.	numeric	93 unique values 0 missing
NRS	numeric	4 unique values 0 missing
SpMin5_Bh.p.	numeric	251 unique values 0 missing
SssssC	numeric	44 unique values 0 missing
MATS5m	numeric	214 unique values 0 missing
SpMaxA_EA.dm.	numeric	82 unique values 0 missing
GATS3i	numeric	242 unique values 0 missing
MAXDP	numeric	381 unique values 0 missing
P_VSA_i_4	numeric	82 unique values 0 missing
nRSR	numeric	3 unique values 0 missing
NssS	numeric	3 unique values 0 missing
SssS	numeric	49 unique values 0 missing
C.011	numeric	2 unique values 0 missing
CATS2D_09_DL	numeric	10 unique values 0 missing
SpMaxA_AEA.dm.	numeric	89 unique values 0 missing
SpMax4_Bh.i.	numeric	247 unique values 0 missing
CATS2D_06_AL	numeric	19 unique values 0 missing
CATS2D_02_AA	numeric	9 unique values 0 missing
D.Dtr05	numeric	204 unique values 0 missing
SssNH	numeric	119 unique values 0 missing
ATS8s	numeric	365 unique values 0 missing
P_VSA_MR_5	numeric	216 unique values 0 missing
GATS2p	numeric	284 unique values 0 missing
NssssC	numeric	3 unique values 0 missing
SpMaxA_EA.ed.	numeric	147 unique values 0 missing
CATS2D_08_AL	numeric	14 unique values 0 missing
JGI8	numeric	15 unique values 0 missing
SpDiam_AEA.ed.	numeric	163 unique values 0 missing
MPC09	numeric	189 unique values 0 missing
nCb.	numeric	9 unique values 0 missing
CATS2D_05_DL	numeric	9 unique values 0 missing
C.034	numeric	3 unique values 0 missing
N.	numeric	95 unique values 0 missing
MATS3e	numeric	243 unique values 0 missing
CATS2D_07_AL	numeric	21 unique values 0 missing
SaasN	numeric	171 unique values 0 missing
SpMaxA_EA.ri.	numeric	76 unique values 0 missing
NssNH	numeric	3 unique values 0 missing
Eig02_AEA.dm.	numeric	206 unique values 0 missing
P_VSA_s_5	numeric	21 unique values 0 missing
SpDiam_EA.ed.	numeric	156 unique values 0 missing
nCconj	numeric	3 unique values 0 missing
CATS2D_06_AA	numeric	6 unique values 0 missing
SpDiam_AEA.ri.	numeric	189 unique values 0 missing
SM11_AEA.ed.	numeric	246 unique values 0 missing
Eig05_AEA.dm.	numeric	285 unique values 0 missing
SM08_EA.ri.	numeric	347 unique values 0 missing
MATS5e	numeric	214 unique values 0 missing
GATS2v	numeric	244 unique values 0 missing
SpDiam_EA.dm.	numeric	45 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
GGI7	numeric	204 unique values 0 missing
SpMax2_Bh.p.	numeric	167 unique values 0 missing
SM15_EA	numeric	256 unique values 0 missing
C.029	numeric	3 unique values 0 missing
ATS3s	numeric	333 unique values 0 missing
Eig01_EA.ed.	numeric	145 unique values 0 missing
SM10_AEA.dm.	numeric	145 unique values 0 missing
SpMax_EA.ed.	numeric	145 unique values 0 missing
SM04_EA.dm.	numeric	94 unique values 0 missing
SM14_EA	numeric	248 unique values 0 missing
piPC07	numeric	254 unique values 0 missing
SM13_EA	numeric	244 unique values 0 missing
SM12_EA	numeric	251 unique values 0 missing
SM10_EA	numeric	252 unique values 0 missing
GATS4p	numeric	260 unique values 0 missing
SM08_AEA.ed.	numeric	245 unique values 0 missing
SM10_AEA.ed.	numeric	244 unique values 0 missing
SM04_EA.ed.	numeric	246 unique values 0 missing
Eig13_EA.ri.	numeric	243 unique values 0 missing
SM09_AEA.ed.	numeric	239 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
SM11_EA	numeric	248 unique values 0 missing
JGI2	numeric	51 unique values 0 missing
piPC09	numeric	266 unique values 0 missing
SpMax4_Bh.e.	numeric	252 unique values 0 missing
SM02_EA.dm.	numeric	92 unique values 0 missing
P_VSA_s_3	numeric	304 unique values 0 missing
MATS3i	numeric	231 unique values 0 missing
SM06_EA.dm.	numeric	90 unique values 0 missing
SM08_EA.dm.	numeric	81 unique values 0 missing
SM10_EA.dm.	numeric	72 unique values 0 missing
SM14_EA.dm.	numeric	69 unique values 0 missing
MATS5v	numeric	229 unique values 0 missing
Eig01_EA.dm.	numeric	39 unique values 0 missing
SpMax_EA.dm.	numeric	39 unique values 0 missing
SM15_EA.ed.	numeric	213 unique values 0 missing
MATS6v	numeric	243 unique values 0 missing
ATSC2i	numeric	299 unique values 0 missing
SM12_EA.dm.	numeric	72 unique values 0 missing
SM09_EA	numeric	245 unique values 0 missing
SpMax1_Bh.s.	numeric	78 unique values 0 missing
SM09_EA.ri.	numeric	332 unique values 0 missing
Eig13_EA.ed.	numeric	187 unique values 0 missing
SM08_AEA.ri.	numeric	187 unique values 0 missing
CATS2D_04_DL	numeric	7 unique values 0 missing
ATSC1i	numeric	263 unique values 0 missing
CATS2D_08_DA	numeric	6 unique values 0 missing
SM15_EA.ri.	numeric	334 unique values 0 missing
GATS5s	numeric	301 unique values 0 missing
RCI	numeric	30 unique values 0 missing
MPC10	numeric	196 unique values 0 missing
Eig01_EA.ri.	numeric	162 unique values 0 missing
SpMax_EA.ri.	numeric	162 unique values 0 missing
SM14_EA.ri.	numeric	339 unique values 0 missing
SaaaC	numeric	256 unique values 0 missing
Chi1_EA.dm.	numeric	297 unique values 0 missing
SpMin2_Bh.s.	numeric	172 unique values 0 missing
CATS2D_08_DL	numeric	10 unique values 0 missing
MATS8v	numeric	275 unique values 0 missing
SpDiam_EA.ri.	numeric	176 unique values 0 missing
CATS2D_04_AA	numeric	7 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

430

Number of instances (rows) of the dataset.

NumberOfFeatures

134

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

133

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.25

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.75

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.69

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.

Quartile1SkewnessOfNumericAtts

-0.19

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.23

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.53

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

Quartile2MeansOfNumericAtts

2.46

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.44

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

Quartile2StdDevOfNumericAtts

0.52

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.55

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

8.24

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

1.12

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.54

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

AutoCorrelation

-0.01

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

7.43

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.31

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

44.26

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

84.32

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

3.84

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

67.68

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

1.56

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.48

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

3.36

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.91