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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL216

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL216 (TID: 61), and it has 2076 rows and 139 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.

141 features

pXC50 (target)	numeric	1018 unique values 0 missing
molecule_id (row identifier)	nominal	2076 unique values 0 missing
CIC1	numeric	1064 unique values 0 missing
NssCH2	numeric	27 unique values 0 missing
SM09_EA.dm.	numeric	254 unique values 0 missing
SssCH2	numeric	1696 unique values 0 missing
BIC2	numeric	291 unique values 0 missing
CATS2D_06_LL	numeric	38 unique values 0 missing
Eig01_AEA.bo.	numeric	578 unique values 0 missing
SpMax_AEA.bo.	numeric	578 unique values 0 missing
SpMax6_Bh.m.	numeric	774 unique values 0 missing
CATS2D_02_LL	numeric	39 unique values 0 missing
SpMax7_Bh.v.	numeric	661 unique values 0 missing
SpMin8_Bh.e.	numeric	637 unique values 0 missing
SpMin8_Bh.i.	numeric	614 unique values 0 missing
Eig05_AEA.dm.	numeric	913 unique values 0 missing
ATS5v	numeric	1020 unique values 0 missing
SM05_EA.dm.	numeric	269 unique values 0 missing
Chi0_EA.dm.	numeric	1343 unique values 0 missing
SpMax7_Bh.i.	numeric	668 unique values 0 missing
Eig13_AEA.bo.	numeric	861 unique values 0 missing
Pol	numeric	98 unique values 0 missing
Eta_alpha	numeric	646 unique values 0 missing
ATS4m	numeric	1025 unique values 0 missing
ATSC6i	numeric	1261 unique values 0 missing
Eig12_AEA.bo.	numeric	894 unique values 0 missing
SpMax8_Bh.p.	numeric	645 unique values 0 missing
ZM1Kup	numeric	1487 unique values 0 missing
SpMax5_Bh.p.	numeric	706 unique values 0 missing
C.035	numeric	2 unique values 0 missing
Psi_i_s	numeric	857 unique values 0 missing
nCs	numeric	20 unique values 0 missing
ZM1Per	numeric	1726 unique values 0 missing
Eig01_AEA.dm.	numeric	624 unique values 0 missing
SpMax_AEA.dm.	numeric	624 unique values 0 missing
SpMin8_Bh.v.	numeric	657 unique values 0 missing
SpMax8_Bh.v.	numeric	664 unique values 0 missing
CATS2D_08_PL	numeric	7 unique values 0 missing
SpDiam_EA.dm.	numeric	193 unique values 0 missing
CATS2D_01_LL	numeric	31 unique values 0 missing
GATS2p	numeric	520 unique values 0 missing
ZM1V	numeric	296 unique values 0 missing
ATS6m	numeric	1067 unique values 0 missing
SRW08	numeric	809 unique values 0 missing
Eig01_EA.ri.	numeric	572 unique values 0 missing
SpMax_EA.ri.	numeric	572 unique values 0 missing
ATS5m	numeric	1038 unique values 0 missing
SpDiam_AEA.dm.	numeric	659 unique values 0 missing
SpMax8_Bh.e.	numeric	684 unique values 0 missing
SpMax8_Bh.i.	numeric	665 unique values 0 missing
Eig10_EA.bo.	numeric	810 unique values 0 missing
Psi_i_t	numeric	41 unique values 0 missing
SRW10	numeric	867 unique values 0 missing
StN	numeric	83 unique values 0 missing
MWC07	numeric	856 unique values 0 missing
SpMax8_Bh.m.	numeric	712 unique values 0 missing
SpMax6_Bh.s.	numeric	897 unique values 0 missing
SpMin8_Bh.p.	numeric	667 unique values 0 missing
SpMax3_Bh.m.	numeric	588 unique values 0 missing
SM02_EA.ri.	numeric	871 unique values 0 missing
P_VSA_LogP_7	numeric	190 unique values 0 missing
nCsp3	numeric	32 unique values 0 missing
C.002	numeric	17 unique values 0 missing
Eig11_EA.bo.	numeric	883 unique values 0 missing
NssssC	numeric	5 unique values 0 missing
SM03_AEA.bo.	numeric	746 unique values 0 missing
SpMin4_Bh.s.	numeric	550 unique values 0 missing
ON0V	numeric	799 unique values 0 missing
ATS3s	numeric	990 unique values 0 missing
ATSC8v	numeric	1757 unique values 0 missing
SpDiam_AEA.bo.	numeric	612 unique values 0 missing
ATS2m	numeric	890 unique values 0 missing
SpDiam_EA.bo.	numeric	642 unique values 0 missing
P_VSA_MR_7	numeric	138 unique values 0 missing
Eig11_EA.dm.	numeric	31 unique values 0 missing
C.008	numeric	8 unique values 0 missing
ATSC4p	numeric	1772 unique values 0 missing
nCrs	numeric	17 unique values 0 missing
SM07_EA	numeric	741 unique values 0 missing
P_VSA_LogP_3	numeric	213 unique values 0 missing
SpMax5_Bh.s.	numeric	883 unique values 0 missing
ATSC3m	numeric	1769 unique values 0 missing
N.071	numeric	3 unique values 0 missing
ATS6s	numeric	1144 unique values 0 missing
Qindex	numeric	49 unique values 0 missing
SpMin3_Bh.s.	numeric	495 unique values 0 missing
SM13_AEA.ed.	numeric	1052 unique values 0 missing
SM15_AEA.ed.	numeric	1050 unique values 0 missing
SssssC	numeric	460 unique values 0 missing
P_VSA_s_2	numeric	130 unique values 0 missing
C.011	numeric	3 unique values 0 missing
ATS3e	numeric	943 unique values 0 missing
NsssCH	numeric	12 unique values 0 missing
SM06_EA.ed.	numeric	1059 unique values 0 missing
SpAD_EA.dm.	numeric	655 unique values 0 missing
ATSC8p	numeric	1749 unique values 0 missing
MATS2v	numeric	354 unique values 0 missing
ATS8s	numeric	1153 unique values 0 missing
SM08_EA.ed.	numeric	1054 unique values 0 missing
GGI6	numeric	664 unique values 0 missing
SM12_AEA.ed.	numeric	1054 unique values 0 missing
GATS8m	numeric	687 unique values 0 missing
P_VSA_e_1	numeric	60 unique values 0 missing
P_VSA_m_1	numeric	59 unique values 0 missing
P_VSA_v_1	numeric	59 unique values 0 missing
SpDiam_EA.ri.	numeric	604 unique values 0 missing
SpMax8_Bh.s.	numeric	861 unique values 0 missing
ATS7s	numeric	1095 unique values 0 missing
CATS2D_07_PL	numeric	9 unique values 0 missing
ATS8i	numeric	1116 unique values 0 missing
P_VSA_p_1	numeric	147 unique values 0 missing
nH	numeric	61 unique values 0 missing
Eig07_EA.ri.	numeric	928 unique values 0 missing
Eig04_EA	numeric	750 unique values 0 missing
SM12_AEA.bo.	numeric	750 unique values 0 missing
SIC2	numeric	316 unique values 0 missing
P_VSA_e_2	numeric	1524 unique values 0 missing
SpMax7_Bh.s.	numeric	916 unique values 0 missing
MATS3s	numeric	411 unique values 0 missing
nPyrazoles	numeric	2 unique values 0 missing
SM11_AEA.ed.	numeric	1053 unique values 0 missing
Eig07_AEA.ri.	numeric	941 unique values 0 missing
SM10_AEA.ed.	numeric	1027 unique values 0 missing
ATSC3i	numeric	1154 unique values 0 missing
nArNR2	numeric	3 unique values 0 missing
ATSC5p	numeric	1786 unique values 0 missing
IDDE	numeric	582 unique values 0 missing
ATS8e	numeric	1119 unique values 0 missing
MATS3v	numeric	397 unique values 0 missing
ATSC6e	numeric	864 unique values 0 missing
SM14_EA.dm.	numeric	379 unique values 0 missing
SpMin5_Bh.s.	numeric	595 unique values 0 missing
SM05_EA.ri.	numeric	998 unique values 0 missing
BIC1	numeric	302 unique values 0 missing
SpMin2_Bh.s.	numeric	436 unique values 0 missing
SM05_EA	numeric	162 unique values 0 missing
ATS3p	numeric	925 unique values 0 missing
ATS3v	numeric	910 unique values 0 missing
ATSC4m	numeric	1838 unique values 0 missing
GATS2v	numeric	457 unique values 0 missing
SM05_AEA.bo.	numeric	886 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2076

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

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

99.29

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.73

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.34

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

-0.84

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.32

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

2.72

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

Quartile2MeansOfNumericAtts

3.99

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

0.02

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

Quartile2StdDevOfNumericAtts

0.56

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

4.69

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

9.87

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

1.28

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.93

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

AutoCorrelation

-0.07

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

29.55

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.07

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

146.42

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

516.64

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

7.39

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

194.84

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

7.63

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

0.32

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.93

Minimum kurtosis among attributes of the numeric type.