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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL279

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: CHEMBL279 (TID: 10980), and it has 5766 rows and 283 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.

285 features

pXC50 (target)	numeric	1382 unique values 0 missing
molecule_id (row identifier)	nominal	5766 unique values 0 missing
Eig03_EA.ri.	numeric	963 unique values 0 missing
nCONN	numeric	4 unique values 0 missing
SpMaxA_EA	numeric	166 unique values 0 missing
C.041	numeric	6 unique values 0 missing
IC5	numeric	1172 unique values 0 missing
SM03_EA.ri.	numeric	1147 unique values 0 missing
SM02_AEA.bo.	numeric	645 unique values 0 missing
CATS2D_02_DD	numeric	6 unique values 0 missing
SM03_AEA.bo.	numeric	957 unique values 0 missing
ATSC1i	numeric	990 unique values 0 missing
XMOD	numeric	4888 unique values 0 missing
Eig01_EA.ed.	numeric	1683 unique values 0 missing
MPC04	numeric	150 unique values 0 missing
SM10_AEA.dm.	numeric	1683 unique values 0 missing
CATS2D_03_DL	numeric	17 unique values 0 missing
SpMax_EA.ed.	numeric	1683 unique values 0 missing
nR05	numeric	5 unique values 0 missing
N.072	numeric	7 unique values 0 missing
SM06_EA	numeric	1251 unique values 0 missing
SpMin8_Bh.i.	numeric	915 unique values 0 missing
SpAD_AEA.ri.	numeric	5212 unique values 0 missing
SpMax7_Bh.e.	numeric	954 unique values 0 missing
Xt	numeric	155 unique values 0 missing
Eig04_EA.ri.	numeric	1117 unique values 0 missing
Eig13_EA.ri.	numeric	1976 unique values 0 missing
SdO	numeric	2567 unique values 0 missing
Eig05_EA	numeric	1148 unique values 0 missing
SpAD_EA.dm.	numeric	1310 unique values 0 missing
SM13_AEA.bo.	numeric	1148 unique values 0 missing
SpMin8_Bh.e.	numeric	925 unique values 0 missing
Sv	numeric	3672 unique values 0 missing
Eig13_AEA.dm.	numeric	1833 unique values 0 missing
SpMin5_Bh.i.	numeric	866 unique values 0 missing
Eig15_AEA.bo.	numeric	1865 unique values 0 missing
Eig06_AEA.dm.	numeric	1467 unique values 0 missing
Eig14_AEA.bo.	numeric	1851 unique values 0 missing
X5sol	numeric	3286 unique values 0 missing
SpMax1_Bh.s.	numeric	386 unique values 0 missing
SM11_EA.dm.	numeric	256 unique values 0 missing
SpMin8_Bh.p.	numeric	958 unique values 0 missing
BID	numeric	204 unique values 0 missing
SM04_EA.dm.	numeric	1165 unique values 0 missing
SpMax6_Bh.e.	numeric	925 unique values 0 missing
SM03_EA.ed.	numeric	602 unique values 0 missing
SpMaxA_AEA.ed.	numeric	303 unique values 0 missing
nR09	numeric	7 unique values 0 missing
MW	numeric	3579 unique values 0 missing
ATS2s	numeric	1353 unique values 0 missing
ON1	numeric	438 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
IC4	numeric	1188 unique values 0 missing
nCb.	numeric	16 unique values 0 missing
SpAD_EA.bo.	numeric	4214 unique values 0 missing
Xindex	numeric	363 unique values 0 missing
SM13_EA.dm.	numeric	234 unique values 0 missing
UNIP	numeric	304 unique values 0 missing
ATSC2e	numeric	1029 unique values 0 missing
Eig08_AEA.ed.	numeric	1661 unique values 0 missing
Eta_B	numeric	723 unique values 0 missing
GGI1	numeric	29 unique values 0 missing
GGI3	numeric	464 unique values 0 missing
GGI9	numeric	542 unique values 0 missing
Vindex	numeric	283 unique values 0 missing
Eig07_AEA.dm.	numeric	1522 unique values 0 missing
SpMax8_Bh.s.	numeric	1450 unique values 0 missing
O.058	numeric	7 unique values 0 missing
SM10_EA.dm.	numeric	761 unique values 0 missing
NdO	numeric	7 unique values 0 missing
D.Dtr10	numeric	1212 unique values 0 missing
SM06_EA.dm.	numeric	1081 unique values 0 missing
Eig11_AEA.ed.	numeric	1686 unique values 0 missing
Chi1_EA.dm.	numeric	4007 unique values 0 missing
BAC	numeric	121 unique values 0 missing
SM07_EA	numeric	869 unique values 0 missing
SM07_AEA.bo.	numeric	1140 unique values 0 missing
SpMax5_Bh.i.	numeric	929 unique values 0 missing
SpMax5_Bh.e.	numeric	965 unique values 0 missing
Eig06_EA	numeric	1238 unique values 0 missing
SM14_AEA.bo.	numeric	1238 unique values 0 missing
Eig04_EA	numeric	1042 unique values 0 missing
SM12_AEA.bo.	numeric	1042 unique values 0 missing
X2	numeric	3361 unique values 0 missing
Eig10_AEA.dm.	numeric	1673 unique values 0 missing
SM04_AEA.bo.	numeric	1005 unique values 0 missing
Yindex	numeric	723 unique values 0 missing
Eig07_AEA.ed.	numeric	1700 unique values 0 missing
CATS2D_07_LL	numeric	36 unique values 0 missing
Eig09_AEA.ri.	numeric	1517 unique values 0 missing
SpAD_AEA.dm.	numeric	4790 unique values 0 missing
Eig10_AEA.bo.	numeric	1435 unique values 0 missing
Eig09_AEA.ed.	numeric	1711 unique values 0 missing
SpAD_AEA.bo.	numeric	4186 unique values 0 missing
Eig10_EA.bo.	numeric	1672 unique values 0 missing
SPI	numeric	3714 unique values 0 missing
ATSC4i	numeric	1857 unique values 0 missing
P_VSA_MR_6	numeric	3715 unique values 0 missing
MSD	numeric	3028 unique values 0 missing
nHet	numeric	22 unique values 0 missing
ATSC7s	numeric	5480 unique values 0 missing
SpMin5_Bh.p.	numeric	835 unique values 0 missing
Eig09_EA.ed.	numeric	2474 unique values 0 missing
SM04_AEA.ri.	numeric	2474 unique values 0 missing
Eig09_AEA.bo.	numeric	1310 unique values 0 missing
X1sol	numeric	2685 unique values 0 missing
SM08_EA.bo.	numeric	1482 unique values 0 missing
Eig09_EA	numeric	1364 unique values 0 missing
SM03_AEA.dm.	numeric	1364 unique values 0 missing
Eig04_AEA.ri.	numeric	1137 unique values 0 missing
Eig11_EA	numeric	1532 unique values 0 missing
SM05_AEA.dm.	numeric	1532 unique values 0 missing
SM05_AEA.bo.	numeric	1030 unique values 0 missing
Eig12_AEA.ed.	numeric	1681 unique values 0 missing
MWC10	numeric	1353 unique values 0 missing
SM08_AEA.bo.	numeric	1205 unique values 0 missing
Eig02_EA.bo.	numeric	980 unique values 0 missing
SM12_AEA.ri.	numeric	980 unique values 0 missing
DBI	numeric	65 unique values 0 missing
SRW04	numeric	173 unique values 0 missing
MWC02	numeric	114 unique values 0 missing
ZM1	numeric	114 unique values 0 missing
ATSC2s	numeric	5223 unique values 0 missing
Eig07_EA.bo.	numeric	1381 unique values 0 missing
Eig09_EA.ri.	numeric	1475 unique values 0 missing
SRW06	numeric	675 unique values 0 missing
IDMT	numeric	4243 unique values 0 missing
Eig10_EA	numeric	1473 unique values 0 missing
SM04_AEA.dm.	numeric	1473 unique values 0 missing
GGI10	numeric	430 unique values 0 missing
SMTI	numeric	3885 unique values 0 missing
X2sol	numeric	3462 unique values 0 missing
Eig08_AEA.bo.	numeric	1218 unique values 0 missing
MWC04	numeric	570 unique values 0 missing
P_VSA_LogP_2	numeric	754 unique values 0 missing
Dz	numeric	473 unique values 0 missing
CSI	numeric	1391 unique values 0 missing
Xu	numeric	3818 unique values 0 missing
Eig05_EA.ed.	numeric	2521 unique values 0 missing
SM14_AEA.dm.	numeric	2521 unique values 0 missing
CID	numeric	896 unique values 0 missing
GMTI	numeric	3902 unique values 0 missing
SM06_EA.ri.	numeric	1385 unique values 0 missing
Eig09_EA.bo.	numeric	1554 unique values 0 missing
SpMAD_EA.dm.	numeric	490 unique values 0 missing
Eig08_EA.ed.	numeric	2538 unique values 0 missing
SM03_AEA.ri.	numeric	2538 unique values 0 missing
SM02_EA.ri.	numeric	1071 unique values 0 missing
Eig12_AEA.ri.	numeric	1897 unique values 0 missing
DECC	numeric	1654 unique values 0 missing
piID	numeric	2950 unique values 0 missing
Eig05_EA.ri.	numeric	1245 unique values 0 missing
SpMax3_Bh.v.	numeric	720 unique values 0 missing
Eig03_AEA.ri.	numeric	941 unique values 0 missing
SpMax6_Bh.v.	numeric	956 unique values 0 missing
SpMax8_Bh.v.	numeric	1061 unique values 0 missing
Psi_e_1	numeric	3111 unique values 0 missing
Chi0_EA.bo.	numeric	3369 unique values 0 missing
SpMax5_Bh.v.	numeric	987 unique values 0 missing
SpMax3_Bh.p.	numeric	757 unique values 0 missing
SpDiam_AEA.dm.	numeric	989 unique values 0 missing
ATSC2i	numeric	1567 unique values 0 missing
P_VSA_e_2	numeric	4626 unique values 0 missing
ICR	numeric	1088 unique values 0 missing
ATSC6s	numeric	5497 unique values 0 missing
Eig08_EA.bo.	numeric	1426 unique values 0 missing
Eig11_AEA.dm.	numeric	1719 unique values 0 missing
Chi1_EA.ed.	numeric	2807 unique values 0 missing
ZM1Kup	numeric	4566 unique values 0 missing
Eig07_EA.ri.	numeric	1300 unique values 0 missing
Chi0_EA.ed.	numeric	3365 unique values 0 missing
Eig01_AEA.dm.	numeric	986 unique values 0 missing
SpMax_AEA.dm.	numeric	986 unique values 0 missing
RDSQ	numeric	4242 unique values 0 missing
SM02_AEA.ed.	numeric	263 unique values 0 missing
Eig08_EA.ri.	numeric	1380 unique values 0 missing
MWC05	numeric	1032 unique values 0 missing
Eig07_AEA.bo.	numeric	1163 unique values 0 missing
MAXDN	numeric	2204 unique values 0 missing
X4sol	numeric	3387 unique values 0 missing
ATSC6i	numeric	1965 unique values 0 missing
LPRS	numeric	4213 unique values 0 missing
SpMax7_Bh.v.	numeric	970 unique values 0 missing
ATS2v	numeric	1084 unique values 0 missing
ECC	numeric	754 unique values 0 missing
IDET	numeric	4217 unique values 0 missing
Eig07_EA	numeric	1233 unique values 0 missing
SM15_AEA.bo.	numeric	1233 unique values 0 missing
ON0	numeric	215 unique values 0 missing
ATSC3i	numeric	1719 unique values 0 missing
Eig06_AEA.bo.	numeric	1165 unique values 0 missing
Eig02_EA.dm.	numeric	177 unique values 0 missing
Eig13_AEA.ed.	numeric	1598 unique values 0 missing
piPC04	numeric	1169 unique values 0 missing
Eig15_AEA.ed.	numeric	1596 unique values 0 missing
IVDM	numeric	616 unique values 0 missing
ATS2m	numeric	1066 unique values 0 missing
SpMax8_Bh.m.	numeric	1044 unique values 0 missing
SpMin7_Bh.i.	numeric	882 unique values 0 missing
SM05_EA.ri.	numeric	1404 unique values 0 missing
ATSC5s	numeric	5537 unique values 0 missing
Eig05_AEA.ed.	numeric	1461 unique values 0 missing
Eig07_AEA.ri.	numeric	1346 unique values 0 missing
SM03_EA	numeric	25 unique values 0 missing
Eig06_EA.bo.	numeric	1359 unique values 0 missing
Chi1_AEA.bo.	numeric	2830 unique values 0 missing
Chi1_AEA.dm.	numeric	2830 unique values 0 missing
Chi1_AEA.ed.	numeric	2830 unique values 0 missing
Chi1_AEA.ri.	numeric	2830 unique values 0 missing
Chi1_EA	numeric	2830 unique values 0 missing
Eig08_EA	numeric	1296 unique values 0 missing
SM02_AEA.dm.	numeric	1296 unique values 0 missing
Eig10_AEA.ed.	numeric	1713 unique values 0 missing
Chi0_AEA.bo.	numeric	1981 unique values 0 missing
Chi0_AEA.dm.	numeric	1981 unique values 0 missing
Chi0_AEA.ed.	numeric	1981 unique values 0 missing
Chi0_AEA.ri.	numeric	1981 unique values 0 missing
Chi0_EA	numeric	1981 unique values 0 missing
Eta_alpha	numeric	1457 unique values 0 missing
SRW08	numeric	1096 unique values 0 missing
Chi1_EA.bo.	numeric	3541 unique values 0 missing
SM04_EA	numeric	330 unique values 0 missing
Eig10_EA.ed.	numeric	2435 unique values 0 missing
SM05_AEA.ri.	numeric	2435 unique values 0 missing
Eig08_AEA.ri.	numeric	1407 unique values 0 missing
X1	numeric	2103 unique values 0 missing
Eig04_AEA.bo.	numeric	996 unique values 0 missing
Eig07_EA.ed.	numeric	2620 unique values 0 missing
SM02_AEA.ri.	numeric	2620 unique values 0 missing
IDM	numeric	1898 unique values 0 missing
Eig01_AEA.ed.	numeric	936 unique values 0 missing
SpMax_AEA.ed.	numeric	936 unique values 0 missing
Eig04_EA.bo.	numeric	1224 unique values 0 missing
SM14_AEA.ri.	numeric	1224 unique values 0 missing
Eig08_AEA.dm.	numeric	1561 unique values 0 missing
Eig05_AEA.dm.	numeric	1374 unique values 0 missing
X5	numeric	3259 unique values 0 missing
Chi0_EA.ri.	numeric	4504 unique values 0 missing
SM03_AEA.ed.	numeric	949 unique values 0 missing
AECC	numeric	2127 unique values 0 missing
Eig01_EA.bo.	numeric	869 unique values 0 missing
SM11_AEA.ri.	numeric	869 unique values 0 missing
SpMax_EA.bo.	numeric	869 unique values 0 missing
SM06_AEA.bo.	numeric	1088 unique values 0 missing
MPC03	numeric	103 unique values 0 missing
Eig14_AEA.ri.	numeric	2080 unique values 0 missing
Eig12_EA	numeric	1637 unique values 0 missing
SM06_AEA.dm.	numeric	1637 unique values 0 missing
SNar	numeric	315 unique values 0 missing
X0sol	numeric	1442 unique values 0 missing
SpMax5_Bh.m.	numeric	1001 unique values 0 missing
IDDM	numeric	595 unique values 0 missing
Psi_i_0	numeric	4150 unique values 0 missing
CATS2D_04_DL	numeric	16 unique values 0 missing
SpDiam_EA.bo.	numeric	872 unique values 0 missing
RDCHI	numeric	1954 unique values 0 missing
Chi1_EA.ri.	numeric	4544 unique values 0 missing
Eig12_EA.ed.	numeric	2453 unique values 0 missing
SM07_AEA.ri.	numeric	2453 unique values 0 missing
ATS4i	numeric	1437 unique values 0 missing
SpAD_EA	numeric	4036 unique values 0 missing
VvdwMG	numeric	3047 unique values 0 missing
Vx	numeric	3047 unique values 0 missing
Eig09_AEA.dm.	numeric	1630 unique values 0 missing
MWC06	numeric	1151 unique values 0 missing
ATSC6m	numeric	5213 unique values 0 missing
SpMax5_Bh.p.	numeric	990 unique values 0 missing
SpMaxA_AEA.ri.	numeric	214 unique values 0 missing
Eig02_AEA.dm.	numeric	1045 unique values 0 missing
Eig14_AEA.dm.	numeric	1932 unique values 0 missing
ATS4m	numeric	1305 unique values 0 missing
piPC01	numeric	123 unique values 0 missing
SCBO	numeric	123 unique values 0 missing
SpMaxA_AEA.bo.	numeric	230 unique values 0 missing
ATS5s	numeric	1496 unique values 0 missing
Eig13_AEA.bo.	numeric	1794 unique values 0 missing
SaasN	numeric	779 unique values 0 missing
SM05_AEA.ed.	numeric	1243 unique values 0 missing
ATS3v	numeric	1194 unique values 0 missing
Eta_beta	numeric	216 unique values 0 missing
SM05_EA.dm.	numeric	283 unique values 0 missing
MDDD	numeric	3927 unique values 0 missing
Pol	numeric	85 unique values 0 missing
ATSC3s	numeric	5382 unique values 0 missing
Eig10_EA.ri.	numeric	1600 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

5766

Number of instances (rows) of the dataset.

NumberOfFeatures

285

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

284

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

8.09

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.54

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

21502.69

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.87

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.65

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

1.96

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

4.93

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

211.75

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.84

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.28

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

AutoCorrelation

-0.12

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

1.69

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

Dimensionality

0.05

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.01

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.05

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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

151.26

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

-0.32

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.79

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.54

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

MaxKurtosisOfNumericAtts

170.73

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.1

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

25866.96

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

3.71

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

99.65

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

11.56

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.67

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.35

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties