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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1835

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL1835 (TID: 248), and it has 923 rows and 137 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.

139 features

pXC50 (target)	numeric	328 unique values 0 missing
molecule_id (row identifier)	nominal	923 unique values 0 missing
CATS2D_05_NL	numeric	6 unique values 0 missing
CATS2D_01_AN	numeric	4 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
P_VSA_LogP_4	numeric	181 unique values 0 missing
CATS2D_04_NL	numeric	5 unique values 0 missing
CATS2D_03_NL	numeric	4 unique values 0 missing
CATS2D_02_NL	numeric	4 unique values 0 missing
SpMax1_Bh.s.	numeric	92 unique values 0 missing
CATS2D_01_NL	numeric	3 unique values 0 missing
P_VSA_p_2	numeric	246 unique values 0 missing
H.049	numeric	5 unique values 0 missing
CATS2D_09_NL	numeric	6 unique values 0 missing
SAacc	numeric	239 unique values 0 missing
nPyridines	numeric	3 unique values 0 missing
nRCOOH	numeric	3 unique values 0 missing
SpMax2_Bh.s.	numeric	129 unique values 0 missing
P_VSA_v_2	numeric	266 unique values 0 missing
CATS2D_06_NL	numeric	7 unique values 0 missing
CATS2D_06_DL	numeric	14 unique values 0 missing
nROH	numeric	4 unique values 0 missing
P_VSA_s_6	numeric	231 unique values 0 missing
O.057	numeric	5 unique values 0 missing
CATS2D_02_DA	numeric	7 unique values 0 missing
CATS2D_08_NL	numeric	7 unique values 0 missing
P_VSA_MR_2	numeric	190 unique values 0 missing
P_VSA_e_5	numeric	99 unique values 0 missing
P_VSA_m_3	numeric	114 unique values 0 missing
MATS2e	numeric	358 unique values 0 missing
SAdon	numeric	41 unique values 0 missing
TPSA.NO.	numeric	241 unique values 0 missing
NsOH	numeric	5 unique values 0 missing
GATS2e	numeric	430 unique values 0 missing
SsOH	numeric	499 unique values 0 missing
H.050	numeric	8 unique values 0 missing
nHDon	numeric	8 unique values 0 missing
TPSA.Tot.	numeric	271 unique values 0 missing
Eig01_EA.bo.	numeric	313 unique values 0 missing
SM11_AEA.ri.	numeric	313 unique values 0 missing
SpDiam_EA.bo.	numeric	317 unique values 0 missing
SpMax_EA.bo.	numeric	313 unique values 0 missing
MATS2s	numeric	316 unique values 0 missing
CATS2D_09_AN	numeric	4 unique values 0 missing
CATS2D_05_AA	numeric	7 unique values 0 missing
GATS4i	numeric	345 unique values 0 missing
nCar	numeric	26 unique values 0 missing
SM13_EA.bo.	numeric	527 unique values 0 missing
SM14_EA.bo.	numeric	518 unique values 0 missing
SpMin4_Bh.i.	numeric	417 unique values 0 missing
SM15_EA.bo.	numeric	527 unique values 0 missing
SpMax3_Bh.s.	numeric	245 unique values 0 missing
SM12_EA.bo.	numeric	529 unique values 0 missing
SpMin4_Bh.e.	numeric	416 unique values 0 missing
CATS2D_07_DL	numeric	14 unique values 0 missing
H.046	numeric	28 unique values 0 missing
SM11_EA.bo.	numeric	526 unique values 0 missing
GGI10	numeric	238 unique values 0 missing
GATS5e	numeric	524 unique values 0 missing
N.067	numeric	3 unique values 0 missing
GGI9	numeric	302 unique values 0 missing
GATS8v	numeric	346 unique values 0 missing
SpMax1_Bh.m.	numeric	302 unique values 0 missing
SpMax1_Bh.p.	numeric	279 unique values 0 missing
MATS1p	numeric	244 unique values 0 missing
CATS2D_07_NL	numeric	8 unique values 0 missing
CATS2D_05_LL	numeric	38 unique values 0 missing
Hy	numeric	309 unique values 0 missing
NaaN	numeric	5 unique values 0 missing
SpMin3_Bh.i.	numeric	381 unique values 0 missing
SaaN	numeric	461 unique values 0 missing
SpMin4_Bh.v.	numeric	372 unique values 0 missing
MAXDN	numeric	586 unique values 0 missing
C.027	numeric	5 unique values 0 missing
GATS2s	numeric	360 unique values 0 missing
MATS7s	numeric	331 unique values 0 missing
GATS5v	numeric	303 unique values 0 missing
SpMin3_Bh.m.	numeric	348 unique values 0 missing
SM10_EA.bo.	numeric	523 unique values 0 missing
C.040	numeric	6 unique values 0 missing
X2Av	numeric	112 unique values 0 missing
CATS2D_06_LL	numeric	40 unique values 0 missing
SM09_EA.bo.	numeric	525 unique values 0 missing
ATSC2e	numeric	411 unique values 0 missing
N.075	numeric	5 unique values 0 missing
nO	numeric	12 unique values 0 missing
SpMin4_Bh.p.	numeric	377 unique values 0 missing
SpMax4_Bh.v.	numeric	487 unique values 0 missing
nBM	numeric	33 unique values 0 missing
Uc	numeric	33 unique values 0 missing
ATSC2s	numeric	824 unique values 0 missing
ATSC1s	numeric	748 unique values 0 missing
SM07_EA.dm.	numeric	104 unique values 0 missing
MATS1v	numeric	151 unique values 0 missing
C.002	numeric	16 unique values 0 missing
CATS2D_09_DA	numeric	8 unique values 0 missing
MATS4i	numeric	318 unique values 0 missing
CATS2D_04_LL	numeric	36 unique values 0 missing
CATS2D_04_DL	numeric	15 unique values 0 missing
nAB	numeric	20 unique values 0 missing
MDDD	numeric	604 unique values 0 missing
MATS1i	numeric	315 unique values 0 missing
ATS2s	numeric	582 unique values 0 missing
CATS2D_05_DL	numeric	13 unique values 0 missing
SpMin4_Bh.m.	numeric	402 unique values 0 missing
SpMax1_Bh.e.	numeric	238 unique values 0 missing
SpMin5_Bh.i.	numeric	487 unique values 0 missing
SM12_EA.ri.	numeric	682 unique values 0 missing
Eig01_AEA.bo.	numeric	308 unique values 0 missing
SpMax_AEA.bo.	numeric	308 unique values 0 missing
MATS1m	numeric	175 unique values 0 missing
SM11_EA.ri.	numeric	621 unique values 0 missing
CATS2D_03_DL	numeric	11 unique values 0 missing
SM04_EA.bo.	numeric	518 unique values 0 missing
SpMax4_Bh.p.	numeric	457 unique values 0 missing
ATSC3s	numeric	840 unique values 0 missing
SM10_EA.ri.	numeric	668 unique values 0 missing
Eig01_AEA.ed.	numeric	275 unique values 0 missing
SpMax_AEA.ed.	numeric	275 unique values 0 missing
P_VSA_s_1	numeric	7 unique values 0 missing
MATS5i	numeric	313 unique values 0 missing
Eig02_EA.ri.	numeric	402 unique values 0 missing
SpDiam_EA.dm.	numeric	87 unique values 0 missing
SM05_EA.ed.	numeric	444 unique values 0 missing
SM13_EA	numeric	487 unique values 0 missing
SM14_EA	numeric	509 unique values 0 missing
CATS2D_07_LL	numeric	41 unique values 0 missing
SM09_EA.ri.	numeric	603 unique values 0 missing
O.	numeric	104 unique values 0 missing
SpMin3_Bh.v.	numeric	342 unique values 0 missing
SM11_AEA.ed.	numeric	482 unique values 0 missing
GATS5s	numeric	569 unique values 0 missing
CATS2D_09_DL	numeric	11 unique values 0 missing
Ui	numeric	36 unique values 0 missing
SM15_EA.ri.	numeric	636 unique values 0 missing
GATS1i	numeric	415 unique values 0 missing
SpMin2_Bh.s.	numeric	337 unique values 0 missing
SM13_EA.ri.	numeric	637 unique values 0 missing
SpMin1_Bh.s.	numeric	292 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

923

Number of instances (rows) of the dataset.

NumberOfFeatures

139

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

138

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

421.46

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.1

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

7.38

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

129.92

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.

Quartile3MeansOfNumericAtts

10.72

Third quartile of means 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

99.28

Percentage of numeric 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.

MinSkewnessOfNumericAtts

-2.83

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.72

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

2.07

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

17.1

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.

Quartile3StdDevOfNumericAtts

1.96

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

MaxStdDevOfNumericAtts

68.81

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.11

First quartile of kurtosis 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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.93

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

40.5

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

13.43

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.37

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.09

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.25

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

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

0.15

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.95

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

2.09

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.74

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

6.36

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation