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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL335

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: CHEMBL335 (TID: 13061), and it has 2063 rows and 142 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.

144 features

pXC50 (target)	numeric	892 unique values 0 missing
molecule_id (row identifier)	nominal	2063 unique values 0 missing
DLS_06	numeric	6 unique values 0 missing
S0K	numeric	566 unique values 0 missing
X0	numeric	991 unique values 0 missing
Eig08_AEA.ri.	numeric	1028 unique values 0 missing
CSI	numeric	1062 unique values 0 missing
Eig07_AEA.ri.	numeric	1026 unique values 0 missing
X2	numeric	1540 unique values 0 missing
Eig10_AEA.ri.	numeric	1074 unique values 0 missing
MDDD	numeric	1636 unique values 0 missing
VAR	numeric	382 unique values 0 missing
Eig11_AEA.dm.	numeric	1063 unique values 0 missing
Eig08_EA.ri.	numeric	1012 unique values 0 missing
MSD	numeric	1486 unique values 0 missing
SpMin3_Bh.i.	numeric	545 unique values 0 missing
IDE	numeric	1024 unique values 0 missing
Eig13_EA.ed.	numeric	1162 unique values 0 missing
SM08_AEA.ri.	numeric	1162 unique values 0 missing
AECC	numeric	1298 unique values 0 missing
ZM1Kup	numeric	1654 unique values 0 missing
SpMax6_Bh.m.	numeric	890 unique values 0 missing
SpMax3_Bh.v.	numeric	619 unique values 0 missing
Sv	numeric	1558 unique values 0 missing
Eig07_AEA.dm.	numeric	1071 unique values 0 missing
S2K	numeric	1501 unique values 0 missing
SaaaC	numeric	479 unique values 0 missing
Eig09_EA.bo.	numeric	1046 unique values 0 missing
SM02_AEA.bo.	numeric	623 unique values 0 missing
Eig01_EA.ed.	numeric	755 unique values 0 missing
SM10_AEA.dm.	numeric	755 unique values 0 missing
SpMax_EA.ed.	numeric	755 unique values 0 missing
ATS2s	numeric	1048 unique values 0 missing
SM03_AEA.bo.	numeric	823 unique values 0 missing
Eta_epsi	numeric	1201 unique values 0 missing
MW	numeric	1537 unique values 0 missing
SaasC	numeric	1644 unique values 0 missing
Eig08_EA.bo.	numeric	970 unique values 0 missing
SpMax3_Bh.p.	numeric	616 unique values 0 missing
Ram	numeric	32 unique values 0 missing
GMTI	numeric	1633 unique values 0 missing
Eta_beta	numeric	246 unique values 0 missing
Eig11_EA.ri.	numeric	1055 unique values 0 missing
cRo5	numeric	2 unique values 0 missing
SpAD_EA	numeric	1651 unique values 0 missing
ZM2Per	numeric	1850 unique values 0 missing
SpAD_AEA.bo.	numeric	1718 unique values 0 missing
ATS2m	numeric	936 unique values 0 missing
NaaaC	numeric	5 unique values 0 missing
Eig15_AEA.dm.	numeric	1102 unique values 0 missing
Eig08_AEA.bo.	numeric	915 unique values 0 missing
Eig10_AEA.bo.	numeric	980 unique values 0 missing
nSK	numeric	65 unique values 0 missing
SMTI	numeric	1633 unique values 0 missing
ZM2Kup	numeric	1782 unique values 0 missing
D.Dtr09	numeric	440 unique values 0 missing
Eig15_EA	numeric	1005 unique values 0 missing
SM09_AEA.dm.	numeric	1005 unique values 0 missing
SpMax7_Bh.m.	numeric	889 unique values 0 missing
Eig09_AEA.bo.	numeric	949 unique values 0 missing
IDET	numeric	1670 unique values 0 missing
Xu	numeric	1625 unique values 0 missing
X3sol	numeric	1608 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
X2sol	numeric	1605 unique values 0 missing
C.034	numeric	5 unique values 0 missing
Eig07_EA.bo.	numeric	994 unique values 0 missing
SpMin5_Bh.e.	numeric	747 unique values 0 missing
Eig13_AEA.ed.	numeric	980 unique values 0 missing
SpAD_EA.ri.	numeric	1888 unique values 0 missing
Eig07_AEA.bo.	numeric	940 unique values 0 missing
TIC1	numeric	1643 unique values 0 missing
IDMT	numeric	1674 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
nSO2N	numeric	3 unique values 0 missing
SpMin7_Bh.p.	numeric	768 unique values 0 missing
Dz	numeric	515 unique values 0 missing
SpDiam_EA.ed.	numeric	895 unique values 0 missing
piPC01	numeric	149 unique values 0 missing
SCBO	numeric	149 unique values 0 missing
RBN	numeric	34 unique values 0 missing
Eig15_AEA.ed.	numeric	998 unique values 0 missing
Ui	numeric	48 unique values 0 missing
Eig06_AEA.dm.	numeric	1031 unique values 0 missing
Eig08_EA	numeric	940 unique values 0 missing
SM02_AEA.dm.	numeric	940 unique values 0 missing
AMR	numeric	1716 unique values 0 missing
piPC02	numeric	418 unique values 0 missing
SM02_EA.bo.	numeric	418 unique values 0 missing
X3	numeric	1554 unique values 0 missing
Eig14_AEA.ed.	numeric	967 unique values 0 missing
S3K	numeric	1577 unique values 0 missing
X1v	numeric	1691 unique values 0 missing
MWC02	numeric	147 unique values 0 missing
ZM1	numeric	147 unique values 0 missing
SpMax2_Bh.i.	numeric	375 unique values 0 missing
X0sol	numeric	1191 unique values 0 missing
PHI	numeric	1513 unique values 0 missing
Eig13_EA	numeric	1009 unique values 0 missing
SM07_AEA.dm.	numeric	1009 unique values 0 missing
ON1	numeric	662 unique values 0 missing
SM05_EA.dm.	numeric	295 unique values 0 missing
SpAD_AEA.ed.	numeric	1642 unique values 0 missing
Eig06_AEA.bo.	numeric	897 unique values 0 missing
ATS5m	numeric	1145 unique values 0 missing
DLS_cons	numeric	75 unique values 0 missing
RDSQ	numeric	1672 unique values 0 missing
Eig10_EA.ed.	numeric	1227 unique values 0 missing
SM05_AEA.ri.	numeric	1227 unique values 0 missing
SpMax2_Bh.p.	numeric	437 unique values 0 missing
Eig10_EA.bo.	numeric	1058 unique values 0 missing
SRW04	numeric	213 unique values 0 missing
ATS7m	numeric	1220 unique values 0 missing
X4v	numeric	1752 unique values 0 missing
SM04_AEA.bo.	numeric	885 unique values 0 missing
BBI	numeric	94 unique values 0 missing
MPC02	numeric	94 unique values 0 missing
SM02_EA	numeric	94 unique values 0 missing
SpDiam_EA	numeric	505 unique values 0 missing
nImidazoles	numeric	2 unique values 0 missing
Eig10_EA.ri.	numeric	1030 unique values 0 missing
Eig01_AEA.bo.	numeric	541 unique values 0 missing
SpMax_AEA.bo.	numeric	541 unique values 0 missing
ATS6m	numeric	1205 unique values 0 missing
SpMax6_Bh.v.	numeric	820 unique values 0 missing
SpMin7_Bh.i.	numeric	765 unique values 0 missing
X5	numeric	1544 unique values 0 missing
Chi1_AEA.bo.	numeric	1481 unique values 0 missing
Chi1_AEA.dm.	numeric	1481 unique values 0 missing
Chi1_AEA.ed.	numeric	1481 unique values 0 missing
Chi1_AEA.ri.	numeric	1481 unique values 0 missing
Chi1_EA	numeric	1481 unique values 0 missing
GATS3i	numeric	478 unique values 0 missing
SM11_EA.dm.	numeric	307 unique values 0 missing
X4	numeric	1539 unique values 0 missing
Psi_i_0	numeric	1650 unique values 0 missing
SpMax6_Bh.p.	numeric	839 unique values 0 missing
NdsCH	numeric	8 unique values 0 missing
LLS_02	numeric	7 unique values 0 missing
Eig10_EA	numeric	940 unique values 0 missing
SM04_AEA.dm.	numeric	940 unique values 0 missing
Eig05_AEA.dm.	numeric	958 unique values 0 missing
Eig12_AEA.ed.	numeric	1006 unique values 0 missing
ZM1Per	numeric	1819 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2063

Number of instances (rows) of the dataset.

NumberOfFeatures

144

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

143

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfNumericFeatures

99.31

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

18.07

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.

PercentageOfSymbolicFeatures

0.69

Percentage of nominal 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

-3.87

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.26

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

12.78

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.11

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

1.39

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

5.69

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

MaxStdDevOfNumericAtts

72344.15

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.15

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

9.39

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.99

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

654.89

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.47

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

AutoCorrelation

0.21

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Quartile2KurtosisOfNumericAtts

4.35

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

Dimensionality

0.07

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.44

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.

MeanSkewnessOfNumericAtts

0.36

Mean skewness among 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.

MeanStdDevOfNumericAtts

909.95

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

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