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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4179

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: CHEMBL4179 (TID: 11407), and it has 1488 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	352 unique values 0 missing
molecule_id (row identifier)	nominal	1488 unique values 0 missing
CATS2D_02_AA	numeric	8 unique values 0 missing
C.032	numeric	3 unique values 0 missing
SpMax4_Bh.e.	numeric	629 unique values 0 missing
SpMax4_Bh.v.	numeric	658 unique values 0 missing
SpMax4_Bh.i.	numeric	609 unique values 0 missing
SpMax4_Bh.p.	numeric	672 unique values 0 missing
X1v	numeric	1282 unique values 0 missing
SpMax5_Bh.i.	numeric	621 unique values 0 missing
ATS8p	numeric	1003 unique values 0 missing
Eig15_AEA.bo.	numeric	800 unique values 0 missing
XMOD	numeric	1383 unique values 0 missing
X1sol	numeric	1000 unique values 0 missing
X2v	numeric	1315 unique values 0 missing
SpMin5_Bh.p.	numeric	579 unique values 0 missing
SpMax5_Bh.p.	numeric	646 unique values 0 missing
ATS1v	numeric	696 unique values 0 missing
TIC1	numeric	1324 unique values 0 missing
SpMax5_Bh.e.	numeric	637 unique values 0 missing
SpMax5_Bh.v.	numeric	655 unique values 0 missing
Eig05_AEA.ed.	numeric	798 unique values 0 missing
ATS1m	numeric	701 unique values 0 missing
Eig14_AEA.bo.	numeric	795 unique values 0 missing
Eig07_AEA.bo.	numeric	719 unique values 0 missing
RDSQ	numeric	1225 unique values 0 missing
RBN	numeric	17 unique values 0 missing
SpMin5_Bh.e.	numeric	594 unique values 0 missing
Eig14_AEA.ri.	numeric	951 unique values 0 missing
IC2	numeric	818 unique values 0 missing
Sv	numeric	1244 unique values 0 missing
IAC	numeric	1153 unique values 0 missing
TIC0	numeric	1153 unique values 0 missing
Eig13_AEA.dm.	numeric	830 unique values 0 missing
SpMin7_Bh.v.	numeric	614 unique values 0 missing
Chi0_EA.bo.	numeric	1135 unique values 0 missing
X0v	numeric	1276 unique values 0 missing
Eig14_EA.bo.	numeric	910 unique values 0 missing
ATS6m	numeric	919 unique values 0 missing
Eig12_AEA.dm.	numeric	802 unique values 0 missing
Eig13_AEA.ed.	numeric	738 unique values 0 missing
Eig05_EA.ed.	numeric	996 unique values 0 missing
SM14_AEA.dm.	numeric	996 unique values 0 missing
ATS8v	numeric	1004 unique values 0 missing
Eig14_EA	numeric	802 unique values 0 missing
SM08_AEA.dm.	numeric	802 unique values 0 missing
X1	numeric	858 unique values 0 missing
IVDM	numeric	368 unique values 0 missing
Psi_i_0	numeric	1302 unique values 0 missing
ZM2Kup	numeric	1411 unique values 0 missing
SpMin6_Bh.p.	numeric	600 unique values 0 missing
ATS5p	numeric	883 unique values 0 missing
SpMin5_Bh.m.	numeric	586 unique values 0 missing
ZM2Per	numeric	1416 unique values 0 missing
Eig14_EA.ri.	numeric	938 unique values 0 missing
SpMin5_Bh.i.	numeric	592 unique values 0 missing
ATS8m	numeric	985 unique values 0 missing
ZM2Mad	numeric	1421 unique values 0 missing
SpMin4_Bh.i.	numeric	617 unique values 0 missing
SpAD_AEA.bo.	numeric	1248 unique values 0 missing
Eig05_EA	numeric	726 unique values 0 missing
SM13_AEA.bo.	numeric	726 unique values 0 missing
TIC2	numeric	1279 unique values 0 missing
X2sol	numeric	1140 unique values 0 missing
S0K	numeric	295 unique values 0 missing
Eig07_EA	numeric	714 unique values 0 missing
SM15_AEA.bo.	numeric	714 unique values 0 missing
HDcpx	numeric	278 unique values 0 missing
Chi0_EA.ed.	numeric	1135 unique values 0 missing
Eta_betaS	numeric	101 unique values 0 missing
ATS7m	numeric	945 unique values 0 missing
SpAD_EA	numeric	1196 unique values 0 missing
X2	numeric	1121 unique values 0 missing
X3v	numeric	1263 unique values 0 missing
SpMin7_Bh.p.	numeric	608 unique values 0 missing
Chi0_AEA.bo.	numeric	817 unique values 0 missing
Chi0_AEA.dm.	numeric	817 unique values 0 missing
Chi0_AEA.ed.	numeric	817 unique values 0 missing
Chi0_AEA.ri.	numeric	817 unique values 0 missing
Chi0_EA	numeric	817 unique values 0 missing
Chi0_EA.ri.	numeric	1360 unique values 0 missing
SpMin5_Bh.v.	numeric	567 unique values 0 missing
Eig13_EA.ed.	numeric	900 unique values 0 missing
SM08_AEA.ri.	numeric	900 unique values 0 missing
SMTIV	numeric	1403 unique values 0 missing
CID	numeric	580 unique values 0 missing
CENT	numeric	932 unique values 0 missing
SpAD_AEA.dm.	numeric	1346 unique values 0 missing
ATS1p	numeric	714 unique values 0 missing
IDM	numeric	926 unique values 0 missing
ATS7v	numeric	956 unique values 0 missing
RDCHI	numeric	932 unique values 0 missing
VvdwMG	numeric	1139 unique values 0 missing
Vx	numeric	1139 unique values 0 missing
SpMin6_Bh.e.	numeric	581 unique values 0 missing
ZM2V	numeric	402 unique values 0 missing
Eig14_EA.ed.	numeric	932 unique values 0 missing
SM09_AEA.ri.	numeric	932 unique values 0 missing
Sp	numeric	1169 unique values 0 missing
Chi1_EA.ri.	numeric	1358 unique values 0 missing
SpAD_AEA.ed.	numeric	1203 unique values 0 missing
Eig15_EA.ed.	numeric	935 unique values 0 missing
SM10_AEA.ri.	numeric	935 unique values 0 missing
Eig12_AEA.bo.	numeric	764 unique values 0 missing
Chi1_AEA.bo.	numeric	1040 unique values 0 missing
Chi1_AEA.dm.	numeric	1040 unique values 0 missing
Chi1_AEA.ed.	numeric	1040 unique values 0 missing
Chi1_AEA.ri.	numeric	1040 unique values 0 missing
Chi1_EA	numeric	1040 unique values 0 missing
X1Kup	numeric	1290 unique values 0 missing
Eig10_AEA.dm.	numeric	797 unique values 0 missing
ATS2v	numeric	735 unique values 0 missing
SpMax4_Bh.m.	numeric	618 unique values 0 missing
SpAD_AEA.ri.	numeric	1408 unique values 0 missing
ZM2MulPer	numeric	1431 unique values 0 missing
AMR	numeric	1397 unique values 0 missing
ATS7p	numeric	957 unique values 0 missing
ATS6p	numeric	914 unique values 0 missing
SM02_AEA.bo.	numeric	437 unique values 0 missing
BID	numeric	154 unique values 0 missing
RCI	numeric	65 unique values 0 missing
RFD	numeric	61 unique values 0 missing
Chi1_EA.ed.	numeric	1066 unique values 0 missing
GMTIV	numeric	1419 unique values 0 missing
ON1	numeric	280 unique values 0 missing
Eig13_AEA.bo.	numeric	804 unique values 0 missing
MWC02	numeric	95 unique values 0 missing
ZM1	numeric	95 unique values 0 missing
SRW04	numeric	146 unique values 0 missing
TIC3	numeric	1011 unique values 0 missing
Eig05_AEA.ri.	numeric	777 unique values 0 missing
IDDM	numeric	384 unique values 0 missing
Psi_i_1	numeric	1325 unique values 0 missing
LPRS	numeric	1221 unique values 0 missing
NNRS	numeric	18 unique values 0 missing
CATS2D_04_AL	numeric	23 unique values 0 missing
Psi_e_1	numeric	1187 unique values 0 missing
X0sol	numeric	678 unique values 0 missing
nSK	numeric	40 unique values 0 missing
MPC01	numeric	44 unique values 0 missing
MWC01	numeric	44 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1488

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.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

38.87

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.85

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

1.22

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

31405.16

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

18.54

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

99.29

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

-2.16

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.44

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.43

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.

Quartile3StdDevOfNumericAtts

4.17

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

MaxStdDevOfNumericAtts

21014.45

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.22

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

1.72

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

1.6

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

397.7

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.57

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.4

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.33

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

0.09

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.38

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

-0.03

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.56

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

249.55

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation