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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4722

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: CHEMBL4722 (TID: 20014), and it has 2625 rows and 140 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.

142 features

pXC50 (target)	numeric	648 unique values 0 missing
molecule_id (row identifier)	nominal	2625 unique values 0 missing
Chi0_EA.dm.	numeric	1956 unique values 0 missing
H.051	numeric	10 unique values 0 missing
nR05	numeric	6 unique values 0 missing
S.107	numeric	4 unique values 0 missing
SRW05	numeric	11 unique values 0 missing
SssS	numeric	130 unique values 0 missing
P_VSA_MR_8	numeric	34 unique values 0 missing
Chi1_EA.dm.	numeric	2073 unique values 0 missing
P_VSA_MR_5	numeric	1753 unique values 0 missing
P_VSA_i_1	numeric	38 unique values 0 missing
nS	numeric	4 unique values 0 missing
S3K	numeric	1859 unique values 0 missing
C.025	numeric	9 unique values 0 missing
nRSR	numeric	3 unique values 0 missing
RBN	numeric	22 unique values 0 missing
nRNR2	numeric	4 unique values 0 missing
CATS2D_07_DA	numeric	7 unique values 0 missing
N.068	numeric	4 unique values 0 missing
NssS	numeric	3 unique values 0 missing
Eig01_EA.bo.	numeric	662 unique values 0 missing
SM11_AEA.ri.	numeric	662 unique values 0 missing
SpMax_EA.bo.	numeric	662 unique values 0 missing
SpDiam_EA.bo.	numeric	665 unique values 0 missing
X2v	numeric	2161 unique values 0 missing
X3v	numeric	2052 unique values 0 missing
nArNHR	numeric	4 unique values 0 missing
P_VSA_i_4	numeric	731 unique values 0 missing
n124.Triazines	numeric	2 unique values 0 missing
NRS	numeric	7 unique values 0 missing
SpMax4_Bh.e.	numeric	780 unique values 0 missing
SpMax4_Bh.i.	numeric	752 unique values 0 missing
SpMax3_Bh.v.	numeric	621 unique values 0 missing
SRW07	numeric	40 unique values 0 missing
SpMax3_Bh.p.	numeric	638 unique values 0 missing
LLS_01	numeric	7 unique values 0 missing
MATS4m	numeric	504 unique values 0 missing
N.073	numeric	5 unique values 0 missing
nHM	numeric	7 unique values 0 missing
IC2	numeric	1155 unique values 0 missing
X4Av	numeric	50 unique values 0 missing
SpMin8_Bh.e.	numeric	788 unique values 0 missing
SpMin7_Bh.v.	numeric	778 unique values 0 missing
SpMax3_Bh.m.	numeric	640 unique values 0 missing
X3Av	numeric	70 unique values 0 missing
NaasC	numeric	18 unique values 0 missing
Eig06_EA.bo.	numeric	1030 unique values 0 missing
SpMin3_Bh.s.	numeric	655 unique values 0 missing
SpMin5_Bh.v.	numeric	707 unique values 0 missing
X5Av	numeric	35 unique values 0 missing
SpMin5_Bh.p.	numeric	699 unique values 0 missing
BLI	numeric	326 unique values 0 missing
P_VSA_m_2	numeric	2283 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
X1Av	numeric	125 unique values 0 missing
nCsp3	numeric	24 unique values 0 missing
SpMin1_Bh.i.	numeric	281 unique values 0 missing
X5v	numeric	1766 unique values 0 missing
SM10_EA.dm.	numeric	522 unique values 0 missing
Eig07_AEA.ed.	numeric	1177 unique values 0 missing
TPSA.NO.	numeric	1173 unique values 0 missing
Eig05_EA.ri.	numeric	1025 unique values 0 missing
P_VSA_s_3	numeric	1974 unique values 0 missing
X2Av	numeric	109 unique values 0 missing
CATS2D_07_AA	numeric	9 unique values 0 missing
GATS3s	numeric	700 unique values 0 missing
LLS_02	numeric	6 unique values 0 missing
SpMin8_Bh.p.	numeric	846 unique values 0 missing
SpMin1_Bh.e.	numeric	256 unique values 0 missing
ATS6m	numeric	1218 unique values 0 missing
Eig01_AEA.ed.	numeric	729 unique values 0 missing
SpMax_AEA.ed.	numeric	729 unique values 0 missing
ATS2m	numeric	938 unique values 0 missing
SpMin7_Bh.s.	numeric	690 unique values 0 missing
X5sol	numeric	1866 unique values 0 missing
NNRS	numeric	20 unique values 0 missing
Eig03_EA	numeric	728 unique values 0 missing
SM11_AEA.bo.	numeric	728 unique values 0 missing
SpMin3_Bh.p.	numeric	484 unique values 0 missing
SpMin7_Bh.p.	numeric	809 unique values 0 missing
SaasC	numeric	2157 unique values 0 missing
Eig13_EA.bo.	numeric	1266 unique values 0 missing
SpMax3_Bh.i.	numeric	561 unique values 0 missing
D.Dtr05	numeric	1726 unique values 0 missing
SpMin4_Bh.v.	numeric	647 unique values 0 missing
D.Dtr06	numeric	2148 unique values 0 missing
S2K	numeric	1784 unique values 0 missing
SRW09	numeric	174 unique values 0 missing
SpMax3_Bh.e.	numeric	570 unique values 0 missing
SpDiam_EA.ed.	numeric	1239 unique values 0 missing
N.	numeric	180 unique values 0 missing
SpMax4_Bh.m.	numeric	791 unique values 0 missing
CATS2D_03_AA	numeric	9 unique values 0 missing
nHet	numeric	26 unique values 0 missing
SpMax5_Bh.m.	numeric	876 unique values 0 missing
Eig01_AEA.dm.	numeric	760 unique values 0 missing
SpMax_AEA.dm.	numeric	760 unique values 0 missing
Eig04_AEA.ri.	numeric	924 unique values 0 missing
SpMin6_Bh.m.	numeric	739 unique values 0 missing
P_VSA_LogP_4	numeric	810 unique values 0 missing
SpMin6_Bh.p.	numeric	775 unique values 0 missing
SpDiam_AEA.dm.	numeric	761 unique values 0 missing
ATSC5m	numeric	2490 unique values 0 missing
SpMax5_Bh.i.	numeric	817 unique values 0 missing
X0v	numeric	2103 unique values 0 missing
X4sol	numeric	1894 unique values 0 missing
ATS1m	numeric	915 unique values 0 missing
Eig02_EA.bo.	numeric	765 unique values 0 missing
SM12_AEA.ri.	numeric	765 unique values 0 missing
SpMin4_Bh.i.	numeric	724 unique values 0 missing
nN	numeric	19 unique values 0 missing
SaaN	numeric	1854 unique values 0 missing
JGI10	numeric	22 unique values 0 missing
Eig13_EA.ed.	numeric	1371 unique values 0 missing
SM08_AEA.ri.	numeric	1371 unique values 0 missing
Chi1_EA.ri.	numeric	2327 unique values 0 missing
JGI2	numeric	77 unique values 0 missing
RBF	numeric	170 unique values 0 missing
Eig02_EA.ri.	numeric	659 unique values 0 missing
X1v	numeric	2147 unique values 0 missing
PHI	numeric	1816 unique values 0 missing
SM12_EA.dm.	numeric	474 unique values 0 missing
ATSC4p	numeric	2283 unique values 0 missing
Eig13_EA.ri.	numeric	1256 unique values 0 missing
SM14_EA.dm.	numeric	437 unique values 0 missing
Eig03_AEA.ri.	numeric	769 unique values 0 missing
NssCH2	numeric	16 unique values 0 missing
Eig07_EA.ed.	numeric	1613 unique values 0 missing
SM02_AEA.ri.	numeric	1613 unique values 0 missing
SssNH	numeric	1495 unique values 0 missing
X2sol	numeric	1901 unique values 0 missing
XMOD	numeric	2356 unique values 0 missing
SpMin8_Bh.i.	numeric	796 unique values 0 missing
SpMax4_Bh.p.	numeric	829 unique values 0 missing
SssCH2	numeric	1608 unique values 0 missing
PCD	numeric	1499 unique values 0 missing
ATSC3m	numeric	2386 unique values 0 missing
P_VSA_s_5	numeric	86 unique values 0 missing
ATSC4m	numeric	2472 unique values 0 missing
Eig11_EA.ri.	numeric	1189 unique values 0 missing
AMR	numeric	2355 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2625

Number of instances (rows) of the dataset.

NumberOfFeatures

142

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

141

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.97

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

6.6

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

12.66

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.88

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

AutoCorrelation

0.07

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

1.89

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

Dimensionality

0.05

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.52

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.63

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

5.54

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

0.38

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.55

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

92.78

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

275.31

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

4.62

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

99.3

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.2

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.14

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.7

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

5.92

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

1.3

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

165.29

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.78

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.71

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

Show all 62 properties