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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL215

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: CHEMBL215 (TID: 55), and it has 1588 rows and 207 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.

209 features

pXC50 (target)	numeric	572 unique values 0 missing
molecule_id (row identifier)	nominal	1588 unique values 0 missing
D.Dtr10	numeric	465 unique values 0 missing
GATS5s	numeric	872 unique values 0 missing
CATS2D_07_NL	numeric	8 unique values 0 missing
P_VSA_LogP_5	numeric	703 unique values 0 missing
Eig04_EA.dm.	numeric	79 unique values 0 missing
SpAD_EA.dm.	numeric	544 unique values 0 missing
SssO	numeric	931 unique values 0 missing
SssS	numeric	287 unique values 0 missing
nRCNO	numeric	2 unique values 0 missing
SpDiam_EA.dm.	numeric	159 unique values 0 missing
IC2	numeric	872 unique values 0 missing
CATS2D_02_AN	numeric	2 unique values 0 missing
CATS2D_03_AN	numeric	2 unique values 0 missing
SpMin2_Bh.m.	numeric	343 unique values 0 missing
D.Dtr11	numeric	67 unique values 0 missing
nR11	numeric	3 unique values 0 missing
SpMin2_Bh.e.	numeric	381 unique values 0 missing
SM08_EA.dm.	numeric	428 unique values 0 missing
CATS2D_09_AN	numeric	4 unique values 0 missing
SM06_EA.dm.	numeric	476 unique values 0 missing
ICR	numeric	643 unique values 0 missing
HVcpx	numeric	795 unique values 0 missing
MATS2e	numeric	485 unique values 0 missing
SpMin2_Bh.v.	numeric	336 unique values 0 missing
C.028	numeric	5 unique values 0 missing
C.029	numeric	3 unique values 0 missing
IDE	numeric	847 unique values 0 missing
Eig01_EA.dm.	numeric	134 unique values 0 missing
SpMax_EA.dm.	numeric	134 unique values 0 missing
nPyridines	numeric	3 unique values 0 missing
AECC	numeric	921 unique values 0 missing
SM04_EA.dm.	numeric	512 unique values 0 missing
SaasC	numeric	1368 unique values 0 missing
CATS2D_08_NL	numeric	6 unique values 0 missing
SM10_EA.dm.	numeric	379 unique values 0 missing
ATS3s	numeric	859 unique values 0 missing
MSD	numeric	1116 unique values 0 missing
CATS2D_06_NL	numeric	7 unique values 0 missing
SM14_EA.dm.	numeric	307 unique values 0 missing
nRCOOH	numeric	2 unique values 0 missing
DECC	numeric	791 unique values 0 missing
Eig03_EA.dm.	numeric	118 unique values 0 missing
SpMax1_Bh.v.	numeric	341 unique values 0 missing
nR10	numeric	5 unique values 0 missing
NssO	numeric	7 unique values 0 missing
Eig04_AEA.dm.	numeric	759 unique values 0 missing
SpMax5_Bh.s.	numeric	763 unique values 0 missing
CATS2D_01_AN	numeric	3 unique values 0 missing
CATS2D_01_DN	numeric	3 unique values 0 missing
ATSC3s	numeric	1520 unique values 0 missing
Eig05_AEA.dm.	numeric	837 unique values 0 missing
SpMin2_Bh.p.	numeric	327 unique values 0 missing
SM12_EA.dm.	numeric	338 unique values 0 missing
nHet	numeric	16 unique values 0 missing
SpMax8_Bh.p.	numeric	678 unique values 0 missing
P_VSA_m_3	numeric	256 unique values 0 missing
CATS2D_04_AN	numeric	3 unique values 0 missing
D.Dtr09	numeric	360 unique values 0 missing
GGI10	numeric	279 unique values 0 missing
TIC1	numeric	1268 unique values 0 missing
ZM1MulPer	numeric	1441 unique values 0 missing
nROH	numeric	4 unique values 0 missing
nO	numeric	11 unique values 0 missing
ZM2Kup	numeric	1409 unique values 0 missing
ZM1Per	numeric	1431 unique values 0 missing
nR06	numeric	8 unique values 0 missing
SM02_EA.dm.	numeric	457 unique values 0 missing
Eig03_AEA.dm.	numeric	722 unique values 0 missing
Eig01_AEA.dm.	numeric	507 unique values 0 missing
SpMax_AEA.dm.	numeric	507 unique values 0 missing
TPSA.NO.	numeric	458 unique values 0 missing
Eig15_EA.bo.	numeric	821 unique values 0 missing
SpMin2_Bh.i.	numeric	381 unique values 0 missing
CATS2D_02_AL	numeric	20 unique values 0 missing
ZM1V	numeric	287 unique values 0 missing
Eig06_AEA.dm.	numeric	863 unique values 0 missing
nArOR	numeric	7 unique values 0 missing
SpMax8_Bh.s.	numeric	810 unique values 0 missing
Eig02_EA.dm.	numeric	151 unique values 0 missing
CATS2D_03_AL	numeric	22 unique values 0 missing
SpDiam_AEA.dm.	numeric	524 unique values 0 missing
GATS7e	numeric	902 unique values 0 missing
ATSC7m	numeric	1516 unique values 0 missing
TIC2	numeric	1308 unique values 0 missing
P_VSA_p_2	numeric	466 unique values 0 missing
NsOH	numeric	9 unique values 0 missing
SpMax7_Bh.s.	numeric	862 unique values 0 missing
SaaaC	numeric	493 unique values 0 missing
ECC	numeric	536 unique values 0 missing
Eta_epsi	numeric	918 unique values 0 missing
Eig15_EA.ed.	numeric	830 unique values 0 missing
SM10_AEA.ri.	numeric	830 unique values 0 missing
SaaN	numeric	534 unique values 0 missing
Eta_C	numeric	1511 unique values 0 missing
SAacc	numeric	542 unique values 0 missing
ATS8p	numeric	1070 unique values 0 missing
IC1	numeric	763 unique values 0 missing
nCrs	numeric	13 unique values 0 missing
ATS6m	numeric	1035 unique values 0 missing
Eig03_EA	numeric	618 unique values 0 missing
SM11_AEA.bo.	numeric	618 unique values 0 missing
ZM2MulPer	numeric	1461 unique values 0 missing
ZM2V	numeric	484 unique values 0 missing
ATS7p	numeric	1102 unique values 0 missing
GGI9	numeric	381 unique values 0 missing
MATS7s	numeric	491 unique values 0 missing
ATS1s	numeric	771 unique values 0 missing
SpMaxA_AEA.dm.	numeric	200 unique values 0 missing
ATS3v	numeric	891 unique values 0 missing
GMTIV	numeric	1463 unique values 0 missing
ZM2Per	numeric	1455 unique values 0 missing
ATS8v	numeric	1086 unique values 0 missing
ATSC4e	numeric	715 unique values 0 missing
Eig15_EA.ri.	numeric	842 unique values 0 missing
UNIP	numeric	265 unique values 0 missing
Eig15_AEA.ri.	numeric	831 unique values 0 missing
Eig15_EA	numeric	694 unique values 0 missing
SM09_AEA.dm.	numeric	694 unique values 0 missing
N.074	numeric	3 unique values 0 missing
RCI	numeric	49 unique values 0 missing
RFD	numeric	42 unique values 0 missing
JGI10	numeric	23 unique values 0 missing
Eig05_EA.ri.	numeric	833 unique values 0 missing
P_VSA_e_5	numeric	166 unique values 0 missing
Eta_L	numeric	1295 unique values 0 missing
SpMaxA_EA.ri.	numeric	166 unique values 0 missing
SpMax4_Bh.s.	numeric	670 unique values 0 missing
ATSC7p	numeric	1470 unique values 0 missing
ATSC3i	numeric	979 unique values 0 missing
Eig15_AEA.dm.	numeric	872 unique values 0 missing
Eig03_EA.ri.	numeric	692 unique values 0 missing
PCD	numeric	1057 unique values 0 missing
D.Dtr06	numeric	1193 unique values 0 missing
P_VSA_LogP_4	numeric	313 unique values 0 missing
ATS7v	numeric	1094 unique values 0 missing
C.032	numeric	2 unique values 0 missing
Eig10_AEA.dm.	numeric	874 unique values 0 missing
ATS4s	numeric	924 unique values 0 missing
ATSC4i	numeric	1069 unique values 0 missing
JGI9	numeric	22 unique values 0 missing
SpMax1_Bh.e.	numeric	314 unique values 0 missing
MWC10	numeric	879 unique values 0 missing
SpMin1_Bh.e.	numeric	258 unique values 0 missing
ATSC2p	numeric	1285 unique values 0 missing
ATSC4s	numeric	1522 unique values 0 missing
P_VSA_s_6	numeric	523 unique values 0 missing
Eig11_AEA.dm.	numeric	893 unique values 0 missing
ATSC8p	numeric	1467 unique values 0 missing
MDDD	numeric	1189 unique values 0 missing
ATSC4p	numeric	1449 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
ATSC3e	numeric	625 unique values 0 missing
SpMin5_Bh.e.	numeric	656 unique values 0 missing
P_VSA_s_3	numeric	1125 unique values 0 missing
P_VSA_v_2	numeric	563 unique values 0 missing
SpMax1_Bh.s.	numeric	141 unique values 0 missing
GATS5e	numeric	821 unique values 0 missing
CATS2D_09_DL	numeric	8 unique values 0 missing
PHI	numeric	1153 unique values 0 missing
Eig03_AEA.ri.	numeric	683 unique values 0 missing
NNRS	numeric	14 unique values 0 missing
SpMax3_Bh.e.	numeric	540 unique values 0 missing
CATS2D_03_AA	numeric	7 unique values 0 missing
ATS6p	numeric	1039 unique values 0 missing
Eig12_AEA.dm.	numeric	884 unique values 0 missing
DELS	numeric	1506 unique values 0 missing
X5sol	numeric	1210 unique values 0 missing
ATS7m	numeric	1076 unique values 0 missing
Eig05_EA	numeric	697 unique values 0 missing
SM13_AEA.bo.	numeric	697 unique values 0 missing
IC3	numeric	831 unique values 0 missing
Eta_B	numeric	443 unique values 0 missing
Psi_i_s	numeric	762 unique values 0 missing
Eig15_AEA.ed.	numeric	709 unique values 0 missing
IAC	numeric	1096 unique values 0 missing
TIC0	numeric	1096 unique values 0 missing
SsOH	numeric	783 unique values 0 missing
ATS8m	numeric	1066 unique values 0 missing
ATS6v	numeric	1032 unique values 0 missing
Pol	numeric	81 unique values 0 missing
Eig06_AEA.ri.	numeric	896 unique values 0 missing
ATS4v	numeric	958 unique values 0 missing
TIC3	numeric	1142 unique values 0 missing
SpMin8_Bh.s.	numeric	498 unique values 0 missing
SpMax6_Bh.s.	numeric	830 unique values 0 missing
Uindex	numeric	1204 unique values 0 missing
ATS1m	numeric	771 unique values 0 missing
SssNH	numeric	304 unique values 0 missing
ATS5v	numeric	998 unique values 0 missing
SMTI	numeric	1196 unique values 0 missing
Xindex	numeric	381 unique values 0 missing
SpMax5_Bh.m.	numeric	745 unique values 0 missing
CATS2D_09_AL	numeric	19 unique values 0 missing
Eig09_AEA.dm.	numeric	893 unique values 0 missing
S1K	numeric	1041 unique values 0 missing
Eig09_AEA.ed.	numeric	746 unique values 0 missing
IC4	numeric	792 unique values 0 missing
Eig15_AEA.bo.	numeric	758 unique values 0 missing
ATSC6i	numeric	1118 unique values 0 missing
GATS2i	numeric	517 unique values 0 missing
Hy	numeric	478 unique values 0 missing
Eta_B_A	numeric	44 unique values 0 missing
Eta_C_A	numeric	596 unique values 0 missing
SpMin3_Bh.e.	numeric	551 unique values 0 missing
ATS4e	numeric	927 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
ATS6i	numeric	1034 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1588

Number of instances (rows) of the dataset.

NumberOfFeatures

209

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

208

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfNumericFeatures

99.52

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.33

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

0.48

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

-3.69

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.31

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

6.18

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

0.14

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.6

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

MaxStdDevOfNumericAtts

32737.54

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

0.8

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

4.98

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.41

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

250.17

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.37

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

AutoCorrelation

0.2

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

1.4

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

Dimensionality

0.13

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.41

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

0.63

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

219.5

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.5