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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL267

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: CHEMBL267 (TID: 10434), and it has 3650 rows and 215 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.

217 features

pXC50 (target)	numeric	876 unique values 0 missing
molecule_id (row identifier)	nominal	3650 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
N.068	numeric	3 unique values 0 missing
MATS2v	numeric	500 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
Eig01_EA.bo.	numeric	753 unique values 0 missing
SM11_AEA.ri.	numeric	753 unique values 0 missing
SpMax_EA.bo.	numeric	753 unique values 0 missing
SpDiam_EA.bo.	numeric	753 unique values 0 missing
D.Dtr10	numeric	868 unique values 0 missing
SsssN	numeric	954 unique values 0 missing
StN	numeric	317 unique values 0 missing
Eta_betaS_A	numeric	151 unique values 0 missing
CATS2D_02_AL	numeric	18 unique values 0 missing
N.073	numeric	4 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
piPC09	numeric	1667 unique values 0 missing
piPC10	numeric	1716 unique values 0 missing
SRW10	numeric	1021 unique values 0 missing
piPC08	numeric	1528 unique values 0 missing
C.040	numeric	16 unique values 0 missing
SssNH	numeric	1679 unique values 0 missing
P_VSA_MR_7	numeric	312 unique values 0 missing
piPC07	numeric	1451 unique values 0 missing
C.006	numeric	12 unique values 0 missing
CATS2D_03_AA	numeric	8 unique values 0 missing
SssO	numeric	1357 unique values 0 missing
nArCN	numeric	3 unique values 0 missing
Eig01_AEA.bo.	numeric	578 unique values 0 missing
SpMax_AEA.bo.	numeric	578 unique values 0 missing
nArOR	numeric	7 unique values 0 missing
SpMax1_Bh.m.	numeric	494 unique values 0 missing
X4A	numeric	55 unique values 0 missing
CATS2D_04_AA	numeric	14 unique values 0 missing
SpDiam_EA.ed.	numeric	1516 unique values 0 missing
P_VSA_m_3	numeric	401 unique values 0 missing
GNar	numeric	374 unique values 0 missing
NtN	numeric	3 unique values 0 missing
Eig01_AEA.dm.	numeric	835 unique values 0 missing
SpDiam_AEA.dm.	numeric	837 unique values 0 missing
SpMax_AEA.dm.	numeric	835 unique values 0 missing
Eig01_AEA.ed.	numeric	765 unique values 0 missing
SpMax_AEA.ed.	numeric	765 unique values 0 missing
MPC09	numeric	382 unique values 0 missing
nR10	numeric	6 unique values 0 missing
CATS2D_02_DA	numeric	21 unique values 0 missing
CATS2D_04_DL	numeric	25 unique values 0 missing
nCb.	numeric	17 unique values 0 missing
SAdon	numeric	247 unique values 0 missing
SaaN	numeric	2063 unique values 0 missing
SpMax1_Bh.s.	numeric	332 unique values 0 missing
SpMax2_Bh.s.	numeric	579 unique values 0 missing
C.005	numeric	7 unique values 0 missing
nPO4	numeric	5 unique values 0 missing
P.117	numeric	5 unique values 0 missing
nO	numeric	25 unique values 0 missing
Eig01_AEA.ri.	numeric	590 unique values 0 missing
SpMax_AEA.ri.	numeric	590 unique values 0 missing
SM06_AEA.ed.	numeric	1137 unique values 0 missing
N.075	numeric	7 unique values 0 missing
NaaN	numeric	7 unique values 0 missing
nCsp	numeric	4 unique values 0 missing
nTB	numeric	3 unique values 0 missing
NtsC	numeric	4 unique values 0 missing
nArCO	numeric	3 unique values 0 missing
piPC06	numeric	1319 unique values 0 missing
Psi_e_A	numeric	936 unique values 0 missing
Psi_i_A	numeric	936 unique values 0 missing
SM10_EA.dm.	numeric	637 unique values 0 missing
nN	numeric	20 unique values 0 missing
SpDiam_EA.dm.	numeric	213 unique values 0 missing
H.049	numeric	6 unique values 0 missing
SM06_EA.bo.	numeric	1086 unique values 0 missing
CATS2D_01_AN	numeric	11 unique values 0 missing
CATS2D_01_DN	numeric	9 unique values 0 missing
DLS_07	numeric	3 unique values 0 missing
PHI	numeric	2350 unique values 0 missing
Eig01_EA.ed.	numeric	1248 unique values 0 missing
SM10_AEA.dm.	numeric	1248 unique values 0 missing
SpMax_EA.ed.	numeric	1248 unique values 0 missing
SM03_EA.ed.	numeric	595 unique values 0 missing
SM07_AEA.ed.	numeric	1207 unique values 0 missing
CATS2D_04_NL	numeric	8 unique values 0 missing
NssO	numeric	8 unique values 0 missing
SpMax8_Bh.e.	numeric	963 unique values 0 missing
NsOH	numeric	11 unique values 0 missing
SM08_EA.bo.	numeric	1286 unique values 0 missing
MCD	numeric	361 unique values 0 missing
SpMax7_Bh.i.	numeric	864 unique values 0 missing
SM08_AEA.ed.	numeric	1218 unique values 0 missing
SpMax8_Bh.m.	numeric	1032 unique values 0 missing
SpMax6_Bh.p.	numeric	890 unique values 0 missing
DLS_cons	numeric	76 unique values 0 missing
CATS2D_09_AN	numeric	7 unique values 0 missing
CATS2D_03_NL	numeric	8 unique values 0 missing
SM08_EA	numeric	1206 unique values 0 missing
ATSC1s	numeric	2979 unique values 0 missing
SM09_AEA.ed.	numeric	1293 unique values 0 missing
CATS2D_06_NL	numeric	7 unique values 0 missing
SpMax7_Bh.v.	numeric	918 unique values 0 missing
MPC07	numeric	282 unique values 0 missing
CATS2D_09_DN	numeric	7 unique values 0 missing
SM10_EA.ed.	numeric	1693 unique values 0 missing
MATS1s	numeric	406 unique values 0 missing
SM13_EA.ed.	numeric	1828 unique values 0 missing
SM06_EA.ed.	numeric	1384 unique values 0 missing
CATS2D_05_NL	numeric	7 unique values 0 missing
ATS7i	numeric	1573 unique values 0 missing
SM11_EA.bo.	numeric	1488 unique values 0 missing
SM06_EA.dm.	numeric	843 unique values 0 missing
MATS2e	numeric	726 unique values 0 missing
CATS2D_04_DA	numeric	13 unique values 0 missing
CATS2D_08_DN	numeric	7 unique values 0 missing
MWC10	numeric	1128 unique values 0 missing
Hy	numeric	904 unique values 0 missing
P_VSA_LogP_4	numeric	939 unique values 0 missing
piPC04	numeric	1020 unique values 0 missing
SM05_EA.ed.	numeric	1318 unique values 0 missing
SM14_EA.dm.	numeric	547 unique values 0 missing
GATS2e	numeric	1042 unique values 0 missing
PCR	numeric	513 unique values 0 missing
CATS2D_05_DL	numeric	30 unique values 0 missing
CATS2D_09_DD	numeric	14 unique values 0 missing
MWC09	numeric	1081 unique values 0 missing
TWC	numeric	1089 unique values 0 missing
CATS2D_03_DA	numeric	14 unique values 0 missing
SM05_EA.ri.	numeric	1248 unique values 0 missing
MPC08	numeric	339 unique values 0 missing
nROH	numeric	10 unique values 0 missing
SM09_EA	numeric	1299 unique values 0 missing
SpMax8_Bh.v.	numeric	995 unique values 0 missing
DBI	numeric	130 unique values 0 missing
MWC08	numeric	1057 unique values 0 missing
P_VSA_LogP_5	numeric	1919 unique values 0 missing
NaasC	numeric	16 unique values 0 missing
C.039	numeric	4 unique values 0 missing
P_VSA_i_4	numeric	737 unique values 0 missing
SpMax7_Bh.p.	numeric	907 unique values 0 missing
H.047	numeric	39 unique values 0 missing
SM12_EA.ed.	numeric	1786 unique values 0 missing
P_VSA_v_2	numeric	1648 unique values 0 missing
SM15_EA.ed.	numeric	1841 unique values 0 missing
X5A	numeric	45 unique values 0 missing
SM10_EA.bo.	numeric	1421 unique values 0 missing
SM09_EA.bo.	numeric	1416 unique values 0 missing
StsC	numeric	275 unique values 0 missing
Eig01_EA	numeric	568 unique values 0 missing
SM09_AEA.bo.	numeric	568 unique values 0 missing
SpDiam_EA	numeric	568 unique values 0 missing
SpMax_EA	numeric	568 unique values 0 missing
SpMin8_Bh.i.	numeric	913 unique values 0 missing
SM10_EA	numeric	1336 unique values 0 missing
Eig02_AEA.dm.	numeric	971 unique values 0 missing
SpMin8_Bh.v.	numeric	902 unique values 0 missing
SpMax8_Bh.p.	numeric	979 unique values 0 missing
TPSA.NO.	numeric	1422 unique values 0 missing
CATS2D_02_DL	numeric	18 unique values 0 missing
SM07_EA.bo.	numeric	1247 unique values 0 missing
IC1	numeric	1053 unique values 0 missing
SM14_EA.bo.	numeric	1612 unique values 0 missing
GGI9	numeric	658 unique values 0 missing
SM15_EA.bo.	numeric	1660 unique values 0 missing
SM03_EA.ri.	numeric	1045 unique values 0 missing
SpMax8_Bh.s.	numeric	1227 unique values 0 missing
SpMax7_Bh.e.	numeric	897 unique values 0 missing
SpDiam_EA.ri.	numeric	606 unique values 0 missing
SM12_EA.bo.	numeric	1523 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
SM08_EA.dm.	numeric	740 unique values 0 missing
nRCONHR	numeric	12 unique values 0 missing
Eig04_AEA.ed.	numeric	1156 unique values 0 missing
SM12_EA.dm.	numeric	591 unique values 0 missing
MPC05	numeric	196 unique values 0 missing
SpMin1_Bh.e.	numeric	248 unique values 0 missing
SM06_AEA.bo.	numeric	1009 unique values 0 missing
Eig01_EA.ri.	numeric	604 unique values 0 missing
SpMax_EA.ri.	numeric	604 unique values 0 missing
SpMax6_Bh.s.	numeric	1135 unique values 0 missing
SM04_EA.dm.	numeric	906 unique values 0 missing
SM13_EA.bo.	numeric	1597 unique values 0 missing
SaasC	numeric	2760 unique values 0 missing
nHDon	numeric	24 unique values 0 missing
Eig09_AEA.bo.	numeric	1234 unique values 0 missing
H.050	numeric	24 unique values 0 missing
X0sol	numeric	1381 unique values 0 missing
CATS2D_08_DL	numeric	26 unique values 0 missing
SpMax8_Bh.i.	numeric	968 unique values 0 missing
P_VSA_p_2	numeric	1445 unique values 0 missing
MAXDN	numeric	1862 unique values 0 missing
SM08_EA.ed.	numeric	1581 unique values 0 missing
P_VSA_LogP_8	numeric	32 unique values 0 missing
Eig08_AEA.dm.	numeric	1380 unique values 0 missing
H.051	numeric	13 unique values 0 missing
ATSC3e	numeric	1022 unique values 0 missing
MATS4e	numeric	570 unique values 0 missing
SM05_EA.bo.	numeric	1049 unique values 0 missing
nHAcc	numeric	34 unique values 0 missing
SM11_EA.dm.	numeric	280 unique values 0 missing
SpMAD_EA.ri.	numeric	235 unique values 0 missing
nCIR	numeric	22 unique values 0 missing
SM06_EA.ri.	numeric	1215 unique values 0 missing
piPC03	numeric	886 unique values 0 missing
piPC05	numeric	1120 unique values 0 missing
SpMin8_Bh.m.	numeric	903 unique values 0 missing
Eig09_AEA.ed.	numeric	1438 unique values 0 missing
SM13_EA.dm.	numeric	279 unique values 0 missing
nCIC	numeric	9 unique values 0 missing
Eig08_EA.bo.	numeric	1245 unique values 0 missing
X4sol	numeric	2477 unique values 0 missing
SdssC	numeric	1322 unique values 0 missing
Eig02_EA.bo.	numeric	850 unique values 0 missing
SM12_AEA.ri.	numeric	850 unique values 0 missing
ZM2Mad	numeric	3255 unique values 0 missing
Eta_L	numeric	2652 unique values 0 missing
SM04_EA.ed.	numeric	1204 unique values 0 missing
SAacc	numeric	1548 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

3650

Number of instances (rows) of the dataset.

NumberOfFeatures

217

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

216

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

0.06

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

2.02

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

1.1

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.94

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.11

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

0.37

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2

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

189.26

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.53

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

229.51

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

7.81

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

99.54

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.87

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-6.97

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.46

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

12.61

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

2.27

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

100.52

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.81

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.53

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

1.03

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

9.06

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

10.8

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.19

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.03

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.29

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

Show all 62 properties