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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL224

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL224 (TID: 107), and it has 2778 rows and 278 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.

280 features

pXC50 (target)	numeric	1225 unique values 0 missing
molecule_id (row identifier)	nominal	2778 unique values 0 missing
X3	numeric	1659 unique values 0 missing
P_VSA_LogP_6	numeric	158 unique values 0 missing
Eig04_EA	numeric	872 unique values 0 missing
CATS2D_03_DL	numeric	10 unique values 0 missing
SM12_AEA.bo.	numeric	872 unique values 0 missing
P_VSA_LogP_4	numeric	291 unique values 0 missing
ATS5v	numeric	1230 unique values 0 missing
P_VSA_p_2	numeric	557 unique values 0 missing
Hypnotic.80	numeric	2 unique values 0 missing
nPyrazoles	numeric	2 unique values 0 missing
ATSC7p	numeric	2366 unique values 0 missing
SM15_EA.dm.	numeric	156 unique values 0 missing
JGI3	numeric	71 unique values 0 missing
SM04_EA.dm.	numeric	568 unique values 0 missing
GATS8s	numeric	1324 unique values 0 missing
LOC	numeric	538 unique values 0 missing
GATS7v	numeric	605 unique values 0 missing
SpDiam_EA.dm.	numeric	170 unique values 0 missing
Eta_FL	numeric	1937 unique values 0 missing
SaasC	numeric	2234 unique values 0 missing
ATS6e	numeric	1331 unique values 0 missing
nIsothiazoles	numeric	2 unique values 0 missing
NaasC	numeric	13 unique values 0 missing
MATS2e	numeric	604 unique values 0 missing
GATS6v	numeric	559 unique values 0 missing
Eig01_EA.dm.	numeric	143 unique values 0 missing
nBM	numeric	28 unique values 0 missing
SpMax_EA.dm.	numeric	143 unique values 0 missing
Uc	numeric	28 unique values 0 missing
nCbH	numeric	18 unique values 0 missing
CATS2D_09_LL	numeric	26 unique values 0 missing
F.084	numeric	4 unique values 0 missing
Eig03_EA.dm.	numeric	102 unique values 0 missing
SM06_EA.dm.	numeric	519 unique values 0 missing
SpMax3_Bh.p.	numeric	681 unique values 0 missing
GATS5e	numeric	1026 unique values 0 missing
Eig05_EA.bo.	numeric	990 unique values 0 missing
ARR	numeric	192 unique values 0 missing
SM15_AEA.ri.	numeric	990 unique values 0 missing
SaasN	numeric	408 unique values 0 missing
ATS6i	numeric	1308 unique values 0 missing
CATS2D_03_DA	numeric	6 unique values 0 missing
S0K	numeric	395 unique values 0 missing
Eig01_AEA.bo.	numeric	617 unique values 0 missing
SM13_EA.bo.	numeric	1383 unique values 0 missing
SpMax_AEA.bo.	numeric	617 unique values 0 missing
SM14_EA.dm.	numeric	343 unique values 0 missing
CATS2D_02_DL	numeric	9 unique values 0 missing
MLOGP	numeric	1337 unique values 0 missing
MLOGP2	numeric	1567 unique values 0 missing
nO	numeric	11 unique values 0 missing
SpMin3_Bh.m.	numeric	491 unique values 0 missing
BLTF96	numeric	391 unique values 0 missing
SM08_EA.dm.	numeric	466 unique values 0 missing
Eig04_AEA.ed.	numeric	982 unique values 0 missing
ATSC8m	numeric	2477 unique values 0 missing
SpMax1_Bh.s.	numeric	335 unique values 0 missing
SM12_EA.dm.	numeric	365 unique values 0 missing
SM10_EA.dm.	numeric	392 unique values 0 missing
MATS2i	numeric	500 unique values 0 missing
N.072	numeric	5 unique values 0 missing
nC	numeric	34 unique values 0 missing
ATSC8v	numeric	2420 unique values 0 missing
SpMin8_Bh.i.	numeric	735 unique values 0 missing
ATS7p	numeric	1327 unique values 0 missing
ATS1v	numeric	898 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
SpMin8_Bh.e.	numeric	768 unique values 0 missing
P_VSA_i_4	numeric	357 unique values 0 missing
Eig04_EA.ed.	numeric	1352 unique values 0 missing
SM13_AEA.dm.	numeric	1352 unique values 0 missing
Rperim	numeric	32 unique values 0 missing
nArX	numeric	5 unique values 0 missing
Eig02_EA.dm.	numeric	121 unique values 0 missing
P_VSA_e_3	numeric	232 unique values 0 missing
C.041	numeric	3 unique values 0 missing
O.	numeric	93 unique values 0 missing
GATS1p	numeric	609 unique values 0 missing
Eig02_EA.bo.	numeric	781 unique values 0 missing
SM12_AEA.ri.	numeric	781 unique values 0 missing
P_VSA_m_2	numeric	2109 unique values 0 missing
Eig03_AEA.ri.	numeric	900 unique values 0 missing
ATS2p	numeric	938 unique values 0 missing
Eig11_AEA.ri.	numeric	1301 unique values 0 missing
SpMin3_Bh.s.	numeric	546 unique values 0 missing
SpAD_EA.dm.	numeric	608 unique values 0 missing
Eig11_AEA.bo.	numeric	1096 unique values 0 missing
CATS2D_05_DA	numeric	5 unique values 0 missing
P_VSA_LogP_3	numeric	205 unique values 0 missing
Eig11_EA.bo.	numeric	1143 unique values 0 missing
Eig11_EA.ed.	numeric	1238 unique values 0 missing
SM06_AEA.ri.	numeric	1238 unique values 0 missing
SpMax8_Bh.v.	numeric	862 unique values 0 missing
P_VSA_LogP_1	numeric	68 unique values 0 missing
SpMax8_Bh.e.	numeric	865 unique values 0 missing
SpMin2_Bh.e.	numeric	378 unique values 0 missing
SpMax8_Bh.p.	numeric	863 unique values 0 missing
P_VSA_MR_6	numeric	1495 unique values 0 missing
nCsp2	numeric	27 unique values 0 missing
MATS3e	numeric	349 unique values 0 missing
ATSC7i	numeric	1454 unique values 0 missing
SpDiam_EA.bo.	numeric	708 unique values 0 missing
Mp	numeric	158 unique values 0 missing
SM02_EA.dm.	numeric	529 unique values 0 missing
SaaCH	numeric	2432 unique values 0 missing
SpMin8_Bh.v.	numeric	836 unique values 0 missing
Eig01_EA.bo.	numeric	695 unique values 0 missing
SM11_AEA.ri.	numeric	695 unique values 0 missing
SpMax_EA.bo.	numeric	695 unique values 0 missing
ATS8i	numeric	1337 unique values 0 missing
ATS2v	numeric	938 unique values 0 missing
X1Kup	numeric	2114 unique values 0 missing
NaaCH	numeric	20 unique values 0 missing
SpDiam_AEA.dm.	numeric	783 unique values 0 missing
SM07_EA.dm.	numeric	207 unique values 0 missing
Chi1_EA.ed.	numeric	1530 unique values 0 missing
SpDiam_EA.ed.	numeric	1136 unique values 0 missing
ATS8e	numeric	1337 unique values 0 missing
CATS2D_04_DA	numeric	6 unique values 0 missing
C.024	numeric	19 unique values 0 missing
X1Mad	numeric	2180 unique values 0 missing
X1Per	numeric	2013 unique values 0 missing
SpMax2_Bh.e.	numeric	464 unique values 0 missing
Eig02_EA.ri.	numeric	830 unique values 0 missing
Chi1_AEA.bo.	numeric	1486 unique values 0 missing
Chi1_AEA.dm.	numeric	1486 unique values 0 missing
Chi1_AEA.ed.	numeric	1486 unique values 0 missing
Chi1_AEA.ri.	numeric	1486 unique values 0 missing
Chi1_EA	numeric	1486 unique values 0 missing
SM13_EA.dm.	numeric	162 unique values 0 missing
Psi_i_0	numeric	2055 unique values 0 missing
ATSC8i	numeric	1441 unique values 0 missing
SpMin8_Bh.p.	numeric	834 unique values 0 missing
SNar	numeric	223 unique values 0 missing
Xt	numeric	143 unique values 0 missing
SpMax2_Bh.p.	numeric	548 unique values 0 missing
X1MulPer	numeric	2040 unique values 0 missing
Chi0_AEA.bo.	numeric	1129 unique values 0 missing
Chi0_AEA.dm.	numeric	1129 unique values 0 missing
Chi0_AEA.ed.	numeric	1129 unique values 0 missing
Chi0_AEA.ri.	numeric	1129 unique values 0 missing
Chi0_EA	numeric	1129 unique values 0 missing
Psi_i_1	numeric	2229 unique values 0 missing
SpMin2_Bh.i.	numeric	433 unique values 0 missing
SpMaxA_AEA.bo.	numeric	240 unique values 0 missing
P_VSA_LogP_2	numeric	450 unique values 0 missing
N.071	numeric	4 unique values 0 missing
BLTD48	numeric	421 unique values 0 missing
SpMax2_Bh.s.	numeric	566 unique values 0 missing
Eig02_AEA.bo.	numeric	706 unique values 0 missing
TPSA.NO.	numeric	572 unique values 0 missing
CATS2D_09_DA	numeric	6 unique values 0 missing
CIC2	numeric	1098 unique values 0 missing
SpMaxA_EA	numeric	178 unique values 0 missing
BLTA96	numeric	436 unique values 0 missing
SpMax4_Bh.e.	numeric	747 unique values 0 missing
Eig01_AEA.dm.	numeric	775 unique values 0 missing
SpMax_AEA.dm.	numeric	775 unique values 0 missing
NdssC	numeric	7 unique values 0 missing
Eig14_AEA.bo.	numeric	1026 unique values 0 missing
Eig06_EA.ri.	numeric	1092 unique values 0 missing
SsF	numeric	785 unique values 0 missing
Eig03_EA.bo.	numeric	950 unique values 0 missing
SM13_AEA.ri.	numeric	950 unique values 0 missing
SpMin7_Bh.v.	numeric	773 unique values 0 missing
nArNR2	numeric	4 unique values 0 missing
Eig06_AEA.ri.	numeric	1142 unique values 0 missing
Eig08_EA.ri.	numeric	1158 unique values 0 missing
CID	numeric	707 unique values 0 missing
SpMin7_Bh.m.	numeric	772 unique values 0 missing
SpMax3_Bh.v.	numeric	690 unique values 0 missing
IVDM	numeric	438 unique values 0 missing
Eig15_AEA.bo.	numeric	1082 unique values 0 missing
CATS2D_06_AA	numeric	7 unique values 0 missing
X1	numeric	1175 unique values 0 missing
Eig12_EA.ed.	numeric	1243 unique values 0 missing
SM07_AEA.ri.	numeric	1243 unique values 0 missing
SpAD_EA.ri.	numeric	2475 unique values 0 missing
HDcpx	numeric	315 unique values 0 missing
SpMaxA_AEA.ed.	numeric	324 unique values 0 missing
CATS2D_02_DD	numeric	4 unique values 0 missing
SpMin2_Bh.s.	numeric	442 unique values 0 missing
SpMaxA_AEA.ri.	numeric	228 unique values 0 missing
CATS2D_01_AA	numeric	4 unique values 0 missing
ATS6p	numeric	1277 unique values 0 missing
IDM	numeric	1264 unique values 0 missing
SM09_EA.dm.	numeric	187 unique values 0 missing
Eig05_AEA.ed.	numeric	1008 unique values 0 missing
Eig13_AEA.ri.	numeric	1313 unique values 0 missing
ATS6v	numeric	1285 unique values 0 missing
Eig13_EA.ed.	numeric	1265 unique values 0 missing
SM08_AEA.ri.	numeric	1265 unique values 0 missing
CATS2D_02_AA	numeric	7 unique values 0 missing
Eig13_EA	numeric	1036 unique values 0 missing
SM07_AEA.dm.	numeric	1036 unique values 0 missing
Chi0_EA.bo.	numeric	1644 unique values 0 missing
Eta_betaP	numeric	50 unique values 0 missing
Eig10_EA.ed.	numeric	1280 unique values 0 missing
SM05_AEA.ri.	numeric	1280 unique values 0 missing
MATS1i	numeric	480 unique values 0 missing
ATSC7m	numeric	2543 unique values 0 missing
MATS5v	numeric	500 unique values 0 missing
ATSC8p	numeric	2346 unique values 0 missing
SpMin2_Bh.v.	numeric	316 unique values 0 missing
SM15_EA.bo.	numeric	1407 unique values 0 missing
SM14_EA.bo.	numeric	1392 unique values 0 missing
SM05_EA.dm.	numeric	196 unique values 0 missing
GATS1v	numeric	431 unique values 0 missing
SpMax2_Bh.v.	numeric	534 unique values 0 missing
PDI	numeric	184 unique values 0 missing
SM11_EA.dm.	numeric	169 unique values 0 missing
Eig11_AEA.ed.	numeric	961 unique values 0 missing
Ui	numeric	28 unique values 0 missing
MPC01	numeric	47 unique values 0 missing
MWC01	numeric	47 unique values 0 missing
nBO	numeric	47 unique values 0 missing
SRW02	numeric	47 unique values 0 missing
Eig03_EA.ed.	numeric	1301 unique values 0 missing
SM12_AEA.dm.	numeric	1301 unique values 0 missing
Eig10_AEA.ri.	numeric	1193 unique values 0 missing
Eig10_EA.bo.	numeric	1113 unique values 0 missing
SpMin4_Bh.i.	numeric	725 unique values 0 missing
Eig10_EA.ri.	numeric	1175 unique values 0 missing
Eig10_EA	numeric	947 unique values 0 missing
SM04_AEA.dm.	numeric	947 unique values 0 missing
SaaN	numeric	697 unique values 0 missing
SpMax4_Bh.v.	numeric	812 unique values 0 missing
SpMAD_AEA.dm.	numeric	256 unique values 0 missing
Eig09_EA.bo.	numeric	1099 unique values 0 missing
ATS8p	numeric	1369 unique values 0 missing
BID	numeric	199 unique values 0 missing
SpMin7_Bh.p.	numeric	794 unique values 0 missing
Eig13_EA.ri.	numeric	1271 unique values 0 missing
GATS5s	numeric	1131 unique values 0 missing
SM02_EA.ri.	numeric	942 unique values 0 missing
SM03_EA.dm.	numeric	97 unique values 0 missing
nCONN	numeric	3 unique values 0 missing
GATS5v	numeric	504 unique values 0 missing
Eig10_AEA.bo.	numeric	1053 unique values 0 missing
SpMin7_Bh.i.	numeric	779 unique values 0 missing
ATS1p	numeric	892 unique values 0 missing
SpMin3_Bh.e.	numeric	597 unique values 0 missing
P_VSA_MR_8	numeric	18 unique values 0 missing
SpMaxA_EA.ed.	numeric	481 unique values 0 missing
Eig10_AEA.ed.	numeric	1023 unique values 0 missing
Eig09_EA	numeric	933 unique values 0 missing
SM03_AEA.dm.	numeric	933 unique values 0 missing
SpMax3_Bh.i.	numeric	553 unique values 0 missing
GATS4s	numeric	915 unique values 0 missing
GATS1s	numeric	632 unique values 0 missing
Eig14_EA.ed.	numeric	1285 unique values 0 missing
SM09_AEA.ri.	numeric	1285 unique values 0 missing
SpAD_AEA.bo.	numeric	1954 unique values 0 missing
AMR	numeric	2290 unique values 0 missing
SpMax2_Bh.m.	numeric	597 unique values 0 missing
MWC02	numeric	100 unique values 0 missing
ZM1	numeric	100 unique values 0 missing
SM02_AEA.bo.	numeric	426 unique values 0 missing
nF	numeric	7 unique values 0 missing
NsF	numeric	7 unique values 0 missing
P_VSA_e_6	numeric	7 unique values 0 missing
SpMin1_Bh.i.	numeric	272 unique values 0 missing
Eig15_AEA.ri.	numeric	1357 unique values 0 missing
nCp	numeric	8 unique values 0 missing
Eig06_EA	numeric	946 unique values 0 missing
SM14_AEA.bo.	numeric	946 unique values 0 missing
nSK	numeric	41 unique values 0 missing
SpAD_AEA.ed.	numeric	1841 unique values 0 missing
Sp	numeric	1641 unique values 0 missing
CATS2D_02_DA	numeric	8 unique values 0 missing
Eig02_AEA.ed.	numeric	796 unique values 0 missing
SpMin7_Bh.e.	numeric	791 unique values 0 missing
SpMax3_Bh.e.	numeric	608 unique values 0 missing
Psi_e_0	numeric	2061 unique values 0 missing
P_VSA_MR_1	numeric	125 unique values 0 missing
SpMin8_Bh.m.	numeric	803 unique values 0 missing
VAR	numeric	225 unique values 0 missing
SpMin3_Bh.i.	numeric	609 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2778

Number of instances (rows) of the dataset.

NumberOfFeatures

280

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

279

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.99

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

2.68

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

9.22

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.83

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.3

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

AutoCorrelation

-0.14

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

0.53

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

Dimensionality

0.1

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.09

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.18

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.

MeanStdDevOfNumericAtts

3.47

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-0.07

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.59

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.83

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

314.66

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-4.44

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

229.54

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

1.54

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

99.64

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.66

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.56

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.36

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

12.87

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.78

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

80.56

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.24

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.66

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

Show all 62 properties