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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL333

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: CHEMBL333 (TID: 13001), and it has 3617 rows and 287 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.

289 features

pXC50 (target)	numeric	1141 unique values 0 missing
molecule_id (row identifier)	nominal	3617 unique values 0 missing
SM10_EA.ri.	numeric	1812 unique values 0 missing
nROH	numeric	6 unique values 0 missing
SssO	numeric	1479 unique values 0 missing
SM10_EA.dm.	numeric	856 unique values 0 missing
nCIR	numeric	17 unique values 0 missing
SM12_EA.dm.	numeric	783 unique values 0 missing
SpMin8_Bh.p.	numeric	879 unique values 0 missing
SM14_EA.dm.	numeric	738 unique values 0 missing
P_VSA_MR_2	numeric	696 unique values 0 missing
SM13_EA.dm.	numeric	520 unique values 0 missing
ZM1MulPer	numeric	3352 unique values 0 missing
Eig01_AEA.dm.	numeric	709 unique values 0 missing
ATS3e	numeric	1218 unique values 0 missing
SpMax_AEA.dm.	numeric	709 unique values 0 missing
ATSC7s	numeric	3478 unique values 0 missing
SM11_EA.dm.	numeric	548 unique values 0 missing
C.008	numeric	11 unique values 0 missing
SM08_AEA.ed.	numeric	1577 unique values 0 missing
P_VSA_i_1	numeric	63 unique values 0 missing
SM03_EA.ed.	numeric	802 unique values 0 missing
NaaS	numeric	3 unique values 0 missing
SM07_EA	numeric	1065 unique values 0 missing
SM03_AEA.ed.	numeric	947 unique values 0 missing
nRNHO	numeric	3 unique values 0 missing
ATSC7p	numeric	3166 unique values 0 missing
GGI1	numeric	33 unique values 0 missing
S.107	numeric	4 unique values 0 missing
SM05_EA	numeric	192 unique values 0 missing
Vindex	numeric	394 unique values 0 missing
SpDiam_AEA.dm.	numeric	749 unique values 0 missing
CATS2D_03_DA	numeric	8 unique values 0 missing
SM05_EA.dm.	numeric	548 unique values 0 missing
CATS2D_07_AL	numeric	27 unique values 0 missing
nPyridines	numeric	3 unique values 0 missing
Yindex	numeric	836 unique values 0 missing
SM06_EA	numeric	1277 unique values 0 missing
CATS2D_06_DL	numeric	20 unique values 0 missing
SM06_AEA.ed.	numeric	1363 unique values 0 missing
Eig02_EA.bo.	numeric	912 unique values 0 missing
SM15_EA.dm.	numeric	524 unique values 0 missing
SM12_AEA.ri.	numeric	912 unique values 0 missing
SM04_EA.ed.	numeric	1520 unique values 0 missing
SpMin7_Bh.m.	numeric	853 unique values 0 missing
SM09_EA.dm.	numeric	554 unique values 0 missing
GNar	numeric	389 unique values 0 missing
SM07_EA.dm.	numeric	587 unique values 0 missing
SM14_EA	numeric	1880 unique values 0 missing
Eig01_EA.ed.	numeric	1124 unique values 0 missing
piPC08	numeric	1758 unique values 0 missing
SM10_AEA.dm.	numeric	1124 unique values 0 missing
SpMax6_Bh.s.	numeric	1020 unique values 0 missing
SpMax_EA.ed.	numeric	1124 unique values 0 missing
PCR	numeric	532 unique values 0 missing
ATS5m	numeric	1288 unique values 0 missing
SpMin4_Bh.m.	numeric	744 unique values 0 missing
CATS2D_01_DD	numeric	3 unique values 0 missing
NNRS	numeric	15 unique values 0 missing
Eig01_AEA.bo.	numeric	674 unique values 0 missing
NaaaC	numeric	7 unique values 0 missing
SpMax_AEA.bo.	numeric	674 unique values 0 missing
DBI	numeric	100 unique values 0 missing
SM08_EA.dm.	numeric	978 unique values 0 missing
piPC09	numeric	1804 unique values 0 missing
O.056	numeric	6 unique values 0 missing
SpDiam_EA.ed.	numeric	1426 unique values 0 missing
C.028	numeric	4 unique values 0 missing
Eig01_AEA.ed.	numeric	779 unique values 0 missing
SpMax_AEA.ed.	numeric	779 unique values 0 missing
Eig01_EA.bo.	numeric	712 unique values 0 missing
SM11_AEA.ri.	numeric	712 unique values 0 missing
SpMax_EA.bo.	numeric	712 unique values 0 missing
CATS2D_05_DA	numeric	12 unique values 0 missing
SM05_AEA.ed.	numeric	1278 unique values 0 missing
Eig02_EA.dm.	numeric	298 unique values 0 missing
P_VSA_s_1	numeric	18 unique values 0 missing
nArCONHR	numeric	3 unique values 0 missing
nCt	numeric	6 unique values 0 missing
SpMin1_Bh.i.	numeric	322 unique values 0 missing
SpDiam_EA.bo.	numeric	729 unique values 0 missing
SAdon	numeric	197 unique values 0 missing
SpMax4_Bh.s.	numeric	546 unique values 0 missing
ATSC5s	numeric	3475 unique values 0 missing
CATS2D_08_DL	numeric	25 unique values 0 missing
NddssS	numeric	3 unique values 0 missing
S.110	numeric	3 unique values 0 missing
Eig02_AEA.dm.	numeric	862 unique values 0 missing
P_VSA_e_5	numeric	387 unique values 0 missing
N.075	numeric	6 unique values 0 missing
SpMin1_Bh.e.	numeric	300 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
Eta_sh_x	numeric	170 unique values 0 missing
SM06_EA.dm.	numeric	1121 unique values 0 missing
P_VSA_LogP_4	numeric	725 unique values 0 missing
SpMax1_Bh.s.	numeric	147 unique values 0 missing
P_VSA_m_3	numeric	524 unique values 0 missing
Eig07_AEA.dm.	numeric	1312 unique values 0 missing
SpMax1_Bh.m.	numeric	499 unique values 0 missing
SpDiam_EA.dm.	numeric	335 unique values 0 missing
ATSC4m	numeric	3370 unique values 0 missing
O.058	numeric	11 unique values 0 missing
Eig01_EA.dm.	numeric	253 unique values 0 missing
SpMax_EA.dm.	numeric	253 unique values 0 missing
SpMax3_Bh.s.	numeric	362 unique values 0 missing
SM15_EA.ed.	numeric	1747 unique values 0 missing
X5Av	numeric	69 unique values 0 missing
ATS3s	numeric	1085 unique values 0 missing
SdO	numeric	3124 unique values 0 missing
MAXDN	numeric	1841 unique values 0 missing
Eig03_EA.dm.	numeric	314 unique values 0 missing
X4Av	numeric	98 unique values 0 missing
SpMin1_Bh.v.	numeric	251 unique values 0 missing
SpMax2_Bh.s.	numeric	256 unique values 0 missing
NdO	numeric	11 unique values 0 missing
P_VSA_MR_7	numeric	311 unique values 0 missing
ATSC4s	numeric	3459 unique values 0 missing
NdsCH	numeric	8 unique values 0 missing
SpMin1_Bh.p.	numeric	237 unique values 0 missing
ATS5s	numeric	1365 unique values 0 missing
SpMin2_Bh.s.	numeric	562 unique values 0 missing
CATS2D_06_DA	numeric	11 unique values 0 missing
SM03_EA.dm.	numeric	266 unique values 0 missing
SpDiam_EA	numeric	737 unique values 0 missing
SM10_AEA.ed.	numeric	1733 unique values 0 missing
ATS2s	numeric	1145 unique values 0 missing
SM08_EA	numeric	1491 unique values 0 missing
SM09_EA	numeric	1596 unique values 0 missing
SM06_AEA.bo.	numeric	1136 unique values 0 missing
SpDiam_AEA.bo.	numeric	858 unique values 0 missing
P_VSA_s_5	numeric	127 unique values 0 missing
P_VSA_s_6	numeric	1083 unique values 0 missing
SM03_EA.bo.	numeric	175 unique values 0 missing
ATS5e	numeric	1422 unique values 0 missing
NsOH	numeric	12 unique values 0 missing
ZM2Mad	numeric	3296 unique values 0 missing
N.074	numeric	5 unique values 0 missing
SpMax1_Bh.p.	numeric	380 unique values 0 missing
X3Av	numeric	115 unique values 0 missing
Eig01_EA	numeric	733 unique values 0 missing
SM09_AEA.bo.	numeric	733 unique values 0 missing
SpMax_EA	numeric	733 unique values 0 missing
ATSC4e	numeric	1395 unique values 0 missing
SM06_EA.ed.	numeric	1780 unique values 0 missing
Eta_sh_y	numeric	327 unique values 0 missing
D.Dtr10	numeric	467 unique values 0 missing
SM05_EA.ri.	numeric	1300 unique values 0 missing
TIE	numeric	3464 unique values 0 missing
SpDiam_AEA.ed.	numeric	1210 unique values 0 missing
ATSC6e	numeric	1531 unique values 0 missing
ATS5i	numeric	1467 unique values 0 missing
ATSC6v	numeric	3257 unique values 0 missing
SpMin1_Bh.s.	numeric	493 unique values 0 missing
SpMin1_Bh.m.	numeric	269 unique values 0 missing
Eig01_AEA.ri.	numeric	773 unique values 0 missing
SpMax_AEA.ri.	numeric	773 unique values 0 missing
ATSC3s	numeric	3437 unique values 0 missing
ATS6i	numeric	1550 unique values 0 missing
Eig04_AEA.dm.	numeric	1074 unique values 0 missing
ATSC5e	numeric	1612 unique values 0 missing
CATS2D_07_DL	numeric	26 unique values 0 missing
P_VSA_LogP_3	numeric	512 unique values 0 missing
ATS6e	numeric	1548 unique values 0 missing
SM03_EA	numeric	34 unique values 0 missing
X2v	numeric	2898 unique values 0 missing
ATSC1m	numeric	2793 unique values 0 missing
nSO2N	numeric	3 unique values 0 missing
SddssS	numeric	827 unique values 0 missing
Rbrid	numeric	7 unique values 0 missing
SsOH	numeric	1565 unique values 0 missing
SM14_EA.ed.	numeric	1789 unique values 0 missing
ATSC7m	numeric	3383 unique values 0 missing
SaaN	numeric	594 unique values 0 missing
SM11_EA.ed.	numeric	1877 unique values 0 missing
X2Av	numeric	165 unique values 0 missing
nO	numeric	19 unique values 0 missing
SM13_EA.ed.	numeric	1778 unique values 0 missing
Eta_B	numeric	805 unique values 0 missing
GGI2	numeric	85 unique values 0 missing
SM15_EA.bo.	numeric	1802 unique values 0 missing
C.019	numeric	4 unique values 0 missing
SaaS	numeric	194 unique values 0 missing
CIC5	numeric	878 unique values 0 missing
SM11_EA.bo.	numeric	1728 unique values 0 missing
CIC4	numeric	902 unique values 0 missing
SM12_EA.ed.	numeric	1834 unique values 0 missing
SPI	numeric	2628 unique values 0 missing
SM14_EA.bo.	numeric	1784 unique values 0 missing
SM04_EA.dm.	numeric	1181 unique values 0 missing
IAC	numeric	2493 unique values 0 missing
TIC0	numeric	2493 unique values 0 missing
nCconj	numeric	12 unique values 0 missing
nCs	numeric	22 unique values 0 missing
SpMax7_Bh.s.	numeric	1082 unique values 0 missing
P_VSA_i_3	numeric	1798 unique values 0 missing
nR10	numeric	6 unique values 0 missing
Eig02_AEA.ed.	numeric	1009 unique values 0 missing
C.003	numeric	6 unique values 0 missing
SM13_EA.bo.	numeric	1821 unique values 0 missing
ATS4s	numeric	1285 unique values 0 missing
ATS2e	numeric	1104 unique values 0 missing
ZM1Mad	numeric	3131 unique values 0 missing
SM10_EA.ed.	numeric	1880 unique values 0 missing
ATSC2s	numeric	3411 unique values 0 missing
SpDiam_AEA.ri.	numeric	924 unique values 0 missing
ATSC3m	numeric	3249 unique values 0 missing
ATS2i	numeric	1157 unique values 0 missing
BLI	numeric	500 unique values 0 missing
P_VSA_MR_3	numeric	75 unique values 0 missing
Eig04_EA.dm.	numeric	292 unique values 0 missing
SssNH	numeric	2104 unique values 0 missing
X1Av	numeric	201 unique values 0 missing
SM14_AEA.ed.	numeric	1862 unique values 0 missing
ATSC3p	numeric	3005 unique values 0 missing
Eig01_EA.ri.	numeric	740 unique values 0 missing
SpMax_EA.ri.	numeric	740 unique values 0 missing
SM13_AEA.ed.	numeric	1845 unique values 0 missing
Eig03_AEA.dm.	numeric	1011 unique values 0 missing
ATS4p	numeric	1296 unique values 0 missing
nHDon	numeric	14 unique values 0 missing
Psi_i_s	numeric	1241 unique values 0 missing
GGI3	numeric	444 unique values 0 missing
TPC	numeric	1484 unique values 0 missing
SIC5	numeric	238 unique values 0 missing
JGI8	numeric	26 unique values 0 missing
SM07_EA.ed.	numeric	1847 unique values 0 missing
nDB	numeric	11 unique values 0 missing
SIC4	numeric	242 unique values 0 missing
SpMax5_Bh.s.	numeric	813 unique values 0 missing
nCar	numeric	32 unique values 0 missing
SM12_EA.bo.	numeric	1777 unique values 0 missing
ATSC7e	numeric	1425 unique values 0 missing
Eig02_EA.ed.	numeric	1531 unique values 0 missing
SM11_AEA.dm.	numeric	1531 unique values 0 missing
ATSC8m	numeric	3363 unique values 0 missing
RFD	numeric	52 unique values 0 missing
H.050	numeric	14 unique values 0 missing
ATSC1s	numeric	3166 unique values 0 missing
nCrt	numeric	5 unique values 0 missing
ATS4m	numeric	1205 unique values 0 missing
ATSC8s	numeric	3467 unique values 0 missing
ATSC2m	numeric	3059 unique values 0 missing
ATS4e	numeric	1328 unique values 0 missing
SM09_EA.ed.	numeric	1914 unique values 0 missing
DELS	numeric	3407 unique values 0 missing
SM15_AEA.ed.	numeric	1823 unique values 0 missing
ATSC6s	numeric	3470 unique values 0 missing
ATSC1i	numeric	951 unique values 0 missing
C.037	numeric	3 unique values 0 missing
SpMax4_Bh.e.	numeric	743 unique values 0 missing
Eig02_EA.ri.	numeric	779 unique values 0 missing
SM10_EA	numeric	1683 unique values 0 missing
SAacc	numeric	1403 unique values 0 missing
ATSC6p	numeric	3155 unique values 0 missing
ATSC5m	numeric	3395 unique values 0 missing
SpMax8_Bh.s.	numeric	1166 unique values 0 missing
SM07_AEA.ed.	numeric	1489 unique values 0 missing
SM08_EA.ed.	numeric	1892 unique values 0 missing
SpDiam_EA.ri.	numeric	754 unique values 0 missing
ATSC4p	numeric	3136 unique values 0 missing
SM02_EA.dm.	numeric	1013 unique values 0 missing
nHAcc	numeric	26 unique values 0 missing
nCsp3	numeric	30 unique values 0 missing
nC.N.N.	numeric	3 unique values 0 missing
SM07_EA.ri.	numeric	1526 unique values 0 missing
SM12_AEA.ed.	numeric	1819 unique values 0 missing
P_VSA_i_4	numeric	577 unique values 0 missing
SpMin3_Bh.i.	numeric	610 unique values 0 missing
Eig02_AEA.ri.	numeric	863 unique values 0 missing
ATS1m	numeric	954 unique values 0 missing
P_VSA_p_2	numeric	1290 unique values 0 missing
SM09_EA.ri.	numeric	1704 unique values 0 missing
SpMax1_Bh.v.	numeric	356 unique values 0 missing
NsssCH	numeric	13 unique values 0 missing
nAB	numeric	25 unique values 0 missing
SM08_EA.ri.	numeric	1581 unique values 0 missing
SM03_EA.ri.	numeric	988 unique values 0 missing
TPSA.NO.	numeric	1099 unique values 0 missing
SM15_EA	numeric	1905 unique values 0 missing
SpMin3_Bh.e.	numeric	603 unique values 0 missing
SpMin8_Bh.s.	numeric	735 unique values 0 missing
ON0	numeric	275 unique values 0 missing
PCD	numeric	1905 unique values 0 missing
Xindex	numeric	514 unique values 0 missing
ATS8s	numeric	1684 unique values 0 missing
Hy	numeric	938 unique values 0 missing
P_VSA_v_2	numeric	1446 unique values 0 missing
SM04_AEA.ed.	numeric	1180 unique values 0 missing
ATSC6m	numeric	3382 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

3617

Number of instances (rows) of the dataset.

NumberOfFeatures

289

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

288

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.08

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.35

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

0.63

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.99

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

7.75

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

0.24

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.9

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.72

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

MaxKurtosisOfNumericAtts

277.62

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.05

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

529.07

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

8.07

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

12.73

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.09

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.

MaxSkewnessOfNumericAtts

12.16

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of 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.

MaxStdDevOfNumericAtts

140.16

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.45

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.58

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

9.53

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

21.14

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.61

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.29

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.37

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

Show all 62 properties