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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4898

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: CHEMBL4898 (TID: 100413), and it has 998 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	94 unique values 0 missing
molecule_id (row identifier)	nominal	998 unique values 0 missing
DECC	numeric	641 unique values 0 missing
Eig09_EA.ed.	numeric	732 unique values 0 missing
SM04_AEA.ri.	numeric	732 unique values 0 missing
CATS2D_04_DL	numeric	14 unique values 0 missing
Eig09_EA	numeric	581 unique values 0 missing
SM03_AEA.dm.	numeric	581 unique values 0 missing
CATS2D_05_DL	numeric	19 unique values 0 missing
CATS2D_08_DP	numeric	7 unique values 0 missing
IDE	numeric	663 unique values 0 missing
MSD	numeric	823 unique values 0 missing
AECC	numeric	698 unique values 0 missing
UNIP	numeric	217 unique values 0 missing
Chi0_EA.dm.	numeric	843 unique values 0 missing
Eig07_AEA.bo.	numeric	585 unique values 0 missing
Eig08_EA.ri.	numeric	635 unique values 0 missing
Eig09_AEA.ri.	numeric	652 unique values 0 missing
SssNH	numeric	636 unique values 0 missing
CATS2D_08_DD	numeric	7 unique values 0 missing
Eig08_EA.bo.	numeric	628 unique values 0 missing
Yindex	numeric	478 unique values 0 missing
Eig07_AEA.ri.	numeric	661 unique values 0 missing
GMTIV	numeric	969 unique values 0 missing
HVcpx	numeric	634 unique values 0 missing
Eig07_EA.bo.	numeric	623 unique values 0 missing
Eig09_EA.ri.	numeric	636 unique values 0 missing
SMTIV	numeric	956 unique values 0 missing
P_VSA_s_5	numeric	73 unique values 0 missing
D.Dtr06	numeric	893 unique values 0 missing
Eig07_EA	numeric	578 unique values 0 missing
SM15_AEA.bo.	numeric	578 unique values 0 missing
Eig07_EA.ri.	numeric	642 unique values 0 missing
ATS2m	numeric	614 unique values 0 missing
Eig06_EA	numeric	592 unique values 0 missing
SM14_AEA.bo.	numeric	592 unique values 0 missing
Eig09_AEA.bo.	numeric	592 unique values 0 missing
Eig08_AEA.ri.	numeric	642 unique values 0 missing
CSI	numeric	618 unique values 0 missing
ECC	numeric	449 unique values 0 missing
Vindex	numeric	233 unique values 0 missing
CATS2D_06_DL	numeric	16 unique values 0 missing
Chi1_EA.dm.	numeric	855 unique values 0 missing
Eig08_AEA.bo.	numeric	587 unique values 0 missing
Eig09_AEA.ed.	numeric	628 unique values 0 missing
Eig08_EA	numeric	582 unique values 0 missing
SM02_AEA.dm.	numeric	582 unique values 0 missing
ICR	numeric	511 unique values 0 missing
CATS2D_02_DL	numeric	15 unique values 0 missing
Xindex	numeric	288 unique values 0 missing
SMTI	numeric	877 unique values 0 missing
SpMax6_Bh.m.	numeric	584 unique values 0 missing
Eig07_EA.ed.	numeric	756 unique values 0 missing
SM02_AEA.ri.	numeric	756 unique values 0 missing
NssNH	numeric	5 unique values 0 missing
GMTI	numeric	874 unique values 0 missing
XMOD	numeric	947 unique values 0 missing
Eig08_EA.ed.	numeric	735 unique values 0 missing
SM03_AEA.ri.	numeric	735 unique values 0 missing
Eig06_AEA.ri.	numeric	674 unique values 0 missing
Xu	numeric	877 unique values 0 missing
Eta_F	numeric	973 unique values 0 missing
IDMT	numeric	893 unique values 0 missing
Eig08_AEA.dm.	numeric	631 unique values 0 missing
Eig06_AEA.bo.	numeric	594 unique values 0 missing
SpMax4_Bh.m.	numeric	555 unique values 0 missing
SpMax2_Bh.i.	numeric	294 unique values 0 missing
ZM1Mad	numeric	946 unique values 0 missing
Eig10_AEA.ed.	numeric	636 unique values 0 missing
Eig06_EA.ed.	numeric	790 unique values 0 missing
SM15_AEA.dm.	numeric	790 unique values 0 missing
CATS2D_05_PL	numeric	8 unique values 0 missing
IDET	numeric	891 unique values 0 missing
SpMax7_Bh.i.	numeric	517 unique values 0 missing
ATS1m	numeric	583 unique values 0 missing
Eta_betaP	numeric	56 unique values 0 missing
SpMax8_Bh.m.	numeric	557 unique values 0 missing
RDCHI	numeric	740 unique values 0 missing
D.Dtr09	numeric	530 unique values 0 missing
Eig10_EA.ed.	numeric	719 unique values 0 missing
SM05_AEA.ri.	numeric	719 unique values 0 missing
MW	numeric	872 unique values 0 missing
Eig06_EA.bo.	numeric	622 unique values 0 missing
Eig10_EA.bo.	numeric	637 unique values 0 missing
Eig09_AEA.dm.	numeric	641 unique values 0 missing
Eta_FL	numeric	887 unique values 0 missing
CATS2D_02_DA	numeric	10 unique values 0 missing
SpMax8_Bh.i.	numeric	536 unique values 0 missing
X2sol	numeric	837 unique values 0 missing
MDDD	numeric	863 unique values 0 missing
Eig06_EA.ri.	numeric	665 unique values 0 missing
Eig15_AEA.dm.	numeric	688 unique values 0 missing
H.050	numeric	11 unique values 0 missing
nHDon	numeric	11 unique values 0 missing
NaasC	numeric	14 unique values 0 missing
LPRS	numeric	895 unique values 0 missing
IAC	numeric	836 unique values 0 missing
TIC0	numeric	836 unique values 0 missing
X3v	numeric	891 unique values 0 missing
ZM2Mad	numeric	965 unique values 0 missing
S1K	numeric	749 unique values 0 missing
N.072	numeric	5 unique values 0 missing
Eig09_EA.bo.	numeric	639 unique values 0 missing
AMR	numeric	954 unique values 0 missing
Eig07_AEA.dm.	numeric	657 unique values 0 missing
Eig08_AEA.ed.	numeric	657 unique values 0 missing
Eta_beta	numeric	168 unique values 0 missing
SpMax4_Bh.i.	numeric	532 unique values 0 missing
X0	numeric	411 unique values 0 missing
X1sol	numeric	759 unique values 0 missing
Hy	numeric	460 unique values 0 missing
ATSC4i	numeric	747 unique values 0 missing
P_VSA_m_2	numeric	931 unique values 0 missing
SpMax8_Bh.e.	numeric	518 unique values 0 missing
P_VSA_MR_6	numeric	847 unique values 0 missing
X4v	numeric	854 unique values 0 missing
Eig07_AEA.ed.	numeric	674 unique values 0 missing
Eta_alpha	numeric	596 unique values 0 missing
SpMax8_Bh.v.	numeric	540 unique values 0 missing
X2	numeric	837 unique values 0 missing
SpMax1_Bh.p.	numeric	285 unique values 0 missing
Eig10_EA	numeric	599 unique values 0 missing
SM04_AEA.dm.	numeric	599 unique values 0 missing
X0sol	numeric	550 unique values 0 missing
Eta_epsi	numeric	752 unique values 0 missing
Eig10_EA.ri.	numeric	651 unique values 0 missing
SpMax7_Bh.m.	numeric	550 unique values 0 missing
Eig10_AEA.ri.	numeric	660 unique values 0 missing
ON0	numeric	167 unique values 0 missing
IDDM	numeric	347 unique values 0 missing
Eig13_EA.ed.	numeric	681 unique values 0 missing
SM08_AEA.ri.	numeric	681 unique values 0 missing
X3sol	numeric	845 unique values 0 missing
ATS1s	numeric	610 unique values 0 missing
Psi_e_0	numeric	883 unique values 0 missing
SpMax8_Bh.p.	numeric	518 unique values 0 missing
Eig05_EA	numeric	606 unique values 0 missing
SM13_AEA.bo.	numeric	606 unique values 0 missing
Chi0_EA.ri.	numeric	942 unique values 0 missing
CATS2D_04_PL	numeric	6 unique values 0 missing
SpMax7_Bh.p.	numeric	526 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

998

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.

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

0.14

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.78

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

0.14

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.34

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

541.39

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

0.05

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.76

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.99

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

MaxKurtosisOfNumericAtts

80.57

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

32424.92

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.

Quartile3KurtosisOfNumericAtts

5.47

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

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.84

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.13

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

7.68

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.06

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.72

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

24568.66

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.59

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.52

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

1.85

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

5.3

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

700.73

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.1

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.41

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.45

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

Show all 62 properties