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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2203

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: CHEMBL2203 (TID: 11061), and it has 291 rows and 129 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.

131 features

pXC50 (target)	numeric	121 unique values 0 missing
molecule_id (row identifier)	nominal	291 unique values 0 missing
SpMax4_Bh.v.	numeric	134 unique values 0 missing
GATS4i	numeric	196 unique values 0 missing
X.	numeric	25 unique values 0 missing
Eig06_EA.ed.	numeric	167 unique values 0 missing
SM15_AEA.dm.	numeric	167 unique values 0 missing
nX	numeric	6 unique values 0 missing
Eig06_AEA.ed.	numeric	154 unique values 0 missing
SsF	numeric	100 unique values 0 missing
Qindex	numeric	23 unique values 0 missing
SpMax1_Bh.s.	numeric	27 unique values 0 missing
nF	numeric	5 unique values 0 missing
NsF	numeric	5 unique values 0 missing
P_VSA_e_6	numeric	5 unique values 0 missing
MSD	numeric	193 unique values 0 missing
HVcpx	numeric	177 unique values 0 missing
Eig06_AEA.ri.	numeric	186 unique values 0 missing
SpMAD_AEA.ri.	numeric	82 unique values 0 missing
Eig06_EA	numeric	157 unique values 0 missing
SM14_AEA.bo.	numeric	157 unique values 0 missing
SpMax4_Bh.e.	numeric	125 unique values 0 missing
IDE	numeric	161 unique values 0 missing
SpMAD_EA	numeric	74 unique values 0 missing
GATS6m	numeric	197 unique values 0 missing
SpMin4_Bh.i.	numeric	124 unique values 0 missing
NRS	numeric	5 unique values 0 missing
GATS1s	numeric	138 unique values 0 missing
P_VSA_LogP_5	numeric	141 unique values 0 missing
PW2	numeric	48 unique values 0 missing
SpMax4_Bh.m.	numeric	140 unique values 0 missing
Eig06_EA.ri.	numeric	191 unique values 0 missing
MDDD	numeric	199 unique values 0 missing
nArX	numeric	4 unique values 0 missing
Eig07_EA.ed.	numeric	173 unique values 0 missing
SM02_AEA.ri.	numeric	173 unique values 0 missing
GATS6e	numeric	232 unique values 0 missing
LOC	numeric	122 unique values 0 missing
AECC	numeric	185 unique values 0 missing
MATS6m	numeric	170 unique values 0 missing
CATS2D_08_LL	numeric	34 unique values 0 missing
GATS1e	numeric	165 unique values 0 missing
GATS1m	numeric	160 unique values 0 missing
C.002	numeric	12 unique values 0 missing
SsssCH	numeric	202 unique values 0 missing
SpMin4_Bh.e.	numeric	121 unique values 0 missing
MATS7i	numeric	160 unique values 0 missing
BLTA96	numeric	157 unique values 0 missing
BLTD48	numeric	155 unique values 0 missing
BLTF96	numeric	149 unique values 0 missing
MLOGP2	numeric	199 unique values 0 missing
SpMax4_Bh.i.	numeric	130 unique values 0 missing
SpMax4_Bh.p.	numeric	140 unique values 0 missing
DECC	numeric	178 unique values 0 missing
GATS6s	numeric	242 unique values 0 missing
F.084	numeric	3 unique values 0 missing
MATS6e	numeric	182 unique values 0 missing
SpMin2_Bh.p.	numeric	71 unique values 0 missing
SpMax2_Bh.m.	numeric	99 unique values 0 missing
MATS3m	numeric	147 unique values 0 missing
Eig06_AEA.bo.	numeric	162 unique values 0 missing
GATS4s	numeric	221 unique values 0 missing
GATS5e	numeric	239 unique values 0 missing
GATS5s	numeric	231 unique values 0 missing
P_VSA_e_5	numeric	30 unique values 0 missing
CATS2D_04_DL	numeric	15 unique values 0 missing
Eta_betaS_A	numeric	74 unique values 0 missing
nCIC	numeric	7 unique values 0 missing
PJI2	numeric	15 unique values 0 missing
D.Dtr06	numeric	199 unique values 0 missing
ATSC1e	numeric	106 unique values 0 missing
ATS8e	numeric	250 unique values 0 missing
ATS8i	numeric	249 unique values 0 missing
MLOGP	numeric	194 unique values 0 missing
P_VSA_LogP_6	numeric	29 unique values 0 missing
Yindex	numeric	143 unique values 0 missing
SpMax6_Bh.p.	numeric	119 unique values 0 missing
piID	numeric	191 unique values 0 missing
SpMAD_AEA.bo.	numeric	90 unique values 0 missing
P_VSA_LogP_2	numeric	108 unique values 0 missing
X1A	numeric	39 unique values 0 missing
CATS2D_01_LL	numeric	25 unique values 0 missing
NNRS	numeric	9 unique values 0 missing
RCI	numeric	18 unique values 0 missing
RFD	numeric	18 unique values 0 missing
N.068	numeric	3 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
C.016	numeric	2 unique values 0 missing
NdsCH	numeric	2 unique values 0 missing
nR.Cs	numeric	3 unique values 0 missing
SdsCH	numeric	29 unique values 0 missing
X5Av	numeric	26 unique values 0 missing
MATS2p	numeric	159 unique values 0 missing
Chi1_EA.dm.	numeric	228 unique values 0 missing
NssCH2	numeric	14 unique values 0 missing
SpMin3_Bh.s.	numeric	130 unique values 0 missing
nR06	numeric	5 unique values 0 missing
SpMaxA_EA.dm.	numeric	61 unique values 0 missing
MATS3v	numeric	136 unique values 0 missing
JGI3	numeric	33 unique values 0 missing
GATS6i	numeric	171 unique values 0 missing
ATS7e	numeric	240 unique values 0 missing
CATS2D_07_LL	numeric	30 unique values 0 missing
O.057	numeric	4 unique values 0 missing
X3Av	numeric	54 unique values 0 missing
SpMin2_Bh.s.	numeric	116 unique values 0 missing
SpMAD_EA.ed.	numeric	185 unique values 0 missing
SpMax2_Bh.i.	numeric	79 unique values 0 missing
Vindex	numeric	89 unique values 0 missing
SpMin2_Bh.v.	numeric	72 unique values 0 missing
CATS2D_07_DD	numeric	5 unique values 0 missing
X4Av	numeric	37 unique values 0 missing
piPC09	numeric	199 unique values 0 missing
N.	numeric	67 unique values 0 missing
JGI1	numeric	79 unique values 0 missing
GATS4m	numeric	170 unique values 0 missing
MATS1e	numeric	142 unique values 0 missing
GATS2m	numeric	158 unique values 0 missing
X2Av	numeric	67 unique values 0 missing
ALOGP2	numeric	237 unique values 0 missing
SpMax6_Bh.v.	numeric	123 unique values 0 missing
piPC03	numeric	117 unique values 0 missing
MATS6s	numeric	169 unique values 0 missing
Xindex	numeric	101 unique values 0 missing
ARR	numeric	64 unique values 0 missing
nArOH	numeric	2 unique values 0 missing
CATS2D_09_LL	numeric	37 unique values 0 missing
CATS2D_05_DL	numeric	18 unique values 0 missing
MATS7p	numeric	157 unique values 0 missing
ATSC2e	numeric	172 unique values 0 missing
SaaN	numeric	98 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

291

Number of instances (rows) of the dataset.

NumberOfFeatures

131

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

130

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

0.45

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.63

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

1.21

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.47

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.43

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

0.48

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.23

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.25

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

MaxKurtosisOfNumericAtts

135.33

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.12

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

410.33

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

4.3

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

99.24

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.92

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-7.78

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.76

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

11.52

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

1.82

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

285.85

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.2

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.04

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

0.4

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

11.16

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

7.68

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.09

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

0.07

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

Show all 62 properties