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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4247

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL4247 (TID: 100417), and it has 1239 rows and 208 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.

210 features

pXC50 (target)	numeric	329 unique values 0 missing
molecule_id (row identifier)	nominal	1239 unique values 0 missing
N.068	numeric	4 unique values 0 missing
nRNR2	numeric	3 unique values 0 missing
ATS5i	numeric	880 unique values 0 missing
Neoplastic.80	numeric	2 unique values 0 missing
CMC.80	numeric	2 unique values 0 missing
ATS4e	numeric	827 unique values 0 missing
Eig05_EA.dm.	numeric	40 unique values 0 missing
IC3	numeric	671 unique values 0 missing
SssCH2	numeric	808 unique values 0 missing
GGI9	numeric	396 unique values 0 missing
SpMin7_Bh.m.	numeric	527 unique values 0 missing
C.006	numeric	10 unique values 0 missing
ATS4m	numeric	768 unique values 0 missing
Infective.80	numeric	2 unique values 0 missing
Chi0_EA.ri.	numeric	1125 unique values 0 missing
SpMin8_Bh.m.	numeric	552 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
X3v	numeric	1094 unique values 0 missing
SRW10	numeric	685 unique values 0 missing
Eig09_EA	numeric	666 unique values 0 missing
SM03_AEA.dm.	numeric	666 unique values 0 missing
P_VSA_m_2	numeric	1108 unique values 0 missing
ATSC2v	numeric	1094 unique values 0 missing
Chi0_EA.dm.	numeric	1026 unique values 0 missing
X4v	numeric	1061 unique values 0 missing
SpMin8_Bh.s.	numeric	435 unique values 0 missing
SpMax7_Bh.m.	numeric	621 unique values 0 missing
ATSC6i	numeric	957 unique values 0 missing
ON1V	numeric	980 unique values 0 missing
SpMin8_Bh.i.	numeric	530 unique values 0 missing
SpMax8_Bh.p.	numeric	587 unique values 0 missing
X5sol	numeric	995 unique values 0 missing
nCar	numeric	28 unique values 0 missing
X3sol	numeric	1005 unique values 0 missing
Chi1_EA.dm.	numeric	1065 unique values 0 missing
nN.C.N.	numeric	2 unique values 0 missing
ATSC1i	numeric	652 unique values 0 missing
SpMax6_Bh.m.	numeric	629 unique values 0 missing
SpMax8_Bh.v.	numeric	586 unique values 0 missing
Eig03_EA.ed.	numeric	885 unique values 0 missing
SM12_AEA.dm.	numeric	885 unique values 0 missing
C.020	numeric	3 unique values 0 missing
SpMin2_Bh.s.	numeric	420 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
SpMin3_Bh.e.	numeric	466 unique values 0 missing
Eig03_EA	numeric	574 unique values 0 missing
SM11_AEA.bo.	numeric	574 unique values 0 missing
X5	numeric	999 unique values 0 missing
ATSC1p	numeric	1003 unique values 0 missing
ATS5s	numeric	816 unique values 0 missing
ATS2p	numeric	719 unique values 0 missing
Eig15_AEA.dm.	numeric	766 unique values 0 missing
Eig03_AEA.ed.	numeric	658 unique values 0 missing
CIC0	numeric	775 unique values 0 missing
Eig03_AEA.ri.	numeric	617 unique values 0 missing
ATSC7v	numeric	1181 unique values 0 missing
ATS5v	numeric	838 unique values 0 missing
nCconj	numeric	9 unique values 0 missing
GGI6	numeric	608 unique values 0 missing
SpMax4_Bh.m.	numeric	600 unique values 0 missing
SpMaxA_EA.bo.	numeric	183 unique values 0 missing
Eta_C	numeric	1189 unique values 0 missing
SpMin4_Bh.v.	numeric	522 unique values 0 missing
ATSC5m	numeric	1202 unique values 0 missing
piPC02	numeric	286 unique values 0 missing
SM02_EA.bo.	numeric	286 unique values 0 missing
SpMin2_Bh.v.	numeric	269 unique values 0 missing
SpMin1_Bh.s.	numeric	382 unique values 0 missing
nAB	numeric	26 unique values 0 missing
P_VSA_p_1	numeric	136 unique values 0 missing
Psi_i_1	numeric	1120 unique values 0 missing
SpMax6_Bh.i.	numeric	566 unique values 0 missing
Pol	numeric	69 unique values 0 missing
Eig11_AEA.dm.	numeric	744 unique values 0 missing
SpMax6_Bh.e.	numeric	594 unique values 0 missing
ATSC4i	numeric	920 unique values 0 missing
TPC	numeric	793 unique values 0 missing
X3	numeric	1010 unique values 0 missing
Eig15_EA.ed.	numeric	793 unique values 0 missing
SM10_AEA.ri.	numeric	793 unique values 0 missing
SpMin4_Bh.s.	numeric	573 unique values 0 missing
ATSC5i	numeric	938 unique values 0 missing
ATS3m	numeric	724 unique values 0 missing
nC	numeric	33 unique values 0 missing
MWC03	numeric	206 unique values 0 missing
ZM2	numeric	206 unique values 0 missing
SM04_AEA.bo.	numeric	644 unique values 0 missing
P_VSA_e_1	numeric	43 unique values 0 missing
P_VSA_m_1	numeric	42 unique values 0 missing
P_VSA_v_1	numeric	42 unique values 0 missing
ATS6e	numeric	877 unique values 0 missing
ATS6p	numeric	834 unique values 0 missing
P_VSA_LogP_7	numeric	122 unique values 0 missing
Vindex	numeric	241 unique values 0 missing
MWC05	numeric	643 unique values 0 missing
X0v	numeric	1064 unique values 0 missing
SpAD_AEA.dm.	numeric	1167 unique values 0 missing
MWC04	numeric	427 unique values 0 missing
Wap	numeric	990 unique values 0 missing
ATS2v	numeric	692 unique values 0 missing
ATSC3i	numeric	865 unique values 0 missing
SRW06	numeric	478 unique values 0 missing
X2sol	numeric	1001 unique values 0 missing
Chi1_EA.bo.	numeric	1041 unique values 0 missing
P_VSA_s_2	numeric	79 unique values 0 missing
Eig11_EA.ed.	numeric	823 unique values 0 missing
SM06_AEA.ri.	numeric	823 unique values 0 missing
Eig06_EA.ed.	numeric	914 unique values 0 missing
SM15_AEA.dm.	numeric	914 unique values 0 missing
RDSQ	numeric	1077 unique values 0 missing
Eig10_AEA.dm.	numeric	747 unique values 0 missing
GGI2	numeric	43 unique values 0 missing
SM02_AEA.ed.	numeric	213 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
Eig14_EA.bo.	numeric	754 unique values 0 missing
Eig15_AEA.bo.	numeric	729 unique values 0 missing
ATS4i	numeric	837 unique values 0 missing
Eig12_AEA.dm.	numeric	726 unique values 0 missing
SpAD_AEA.ed.	numeric	1061 unique values 0 missing
X4	numeric	1018 unique values 0 missing
CIC4	numeric	573 unique values 0 missing
SpAD_EA.ed.	numeric	1075 unique values 0 missing
SRW04	numeric	139 unique values 0 missing
Eig12_AEA.bo.	numeric	675 unique values 0 missing
SM03_AEA.ed.	numeric	607 unique values 0 missing
BBI	numeric	61 unique values 0 missing
MPC02	numeric	61 unique values 0 missing
SM02_EA	numeric	61 unique values 0 missing
ATSC6m	numeric	1199 unique values 0 missing
DLS_03	numeric	4 unique values 0 missing
MPC05	numeric	149 unique values 0 missing
TIC1	numeric	1092 unique values 0 missing
Qindex	numeric	35 unique values 0 missing
ATSC6v	numeric	1190 unique values 0 missing
ATS6v	numeric	861 unique values 0 missing
ATS3v	numeric	739 unique values 0 missing
Eig13_AEA.dm.	numeric	734 unique values 0 missing
Eig07_AEA.ed.	numeric	754 unique values 0 missing
ZM2Mad	numeric	1162 unique values 0 missing
MPC03	numeric	83 unique values 0 missing
SpAD_AEA.bo.	numeric	1092 unique values 0 missing
Chi0_EA.bo.	numeric	1008 unique values 0 missing
nCIC	numeric	8 unique values 0 missing
ATSC3m	numeric	1155 unique values 0 missing
ATSC7m	numeric	1195 unique values 0 missing
Psi_i_0	numeric	1085 unique values 0 missing
Chi1_EA.ri.	numeric	1147 unique values 0 missing
Eig10_AEA.ed.	numeric	744 unique values 0 missing
Eig15_EA.bo.	numeric	810 unique values 0 missing
VvdwMG	numeric	982 unique values 0 missing
Vx	numeric	982 unique values 0 missing
ATS1m	numeric	664 unique values 0 missing
nArNHR	numeric	3 unique values 0 missing
ATS4s	numeric	802 unique values 0 missing
SpAD_AEA.ri.	numeric	1176 unique values 0 missing
H.	numeric	203 unique values 0 missing
Eig05_AEA.ed.	numeric	742 unique values 0 missing
DLS_06	numeric	5 unique values 0 missing
SpAD_EA	numeric	1059 unique values 0 missing
MWC02	numeric	96 unique values 0 missing
ZM1	numeric	96 unique values 0 missing
SM05_AEA.bo.	numeric	642 unique values 0 missing
Eig08_EA.ed.	numeric	869 unique values 0 missing
SM03_AEA.ri.	numeric	869 unique values 0 missing
Sv	numeric	1046 unique values 0 missing
ATS3i	numeric	789 unique values 0 missing
Eig04_EA	numeric	648 unique values 0 missing
SM12_AEA.bo.	numeric	648 unique values 0 missing
Eig04_EA.ed.	numeric	925 unique values 0 missing
SM13_AEA.dm.	numeric	925 unique values 0 missing
PHI	numeric	987 unique values 0 missing
Eig05_EA	numeric	680 unique values 0 missing
SM13_AEA.bo.	numeric	680 unique values 0 missing
SpMin7_Bh.v.	numeric	554 unique values 0 missing
MPC04	numeric	115 unique values 0 missing
VvdwZAZ	numeric	1063 unique values 0 missing
X5v	numeric	1031 unique values 0 missing
MW	numeric	1037 unique values 0 missing
CIC5	numeric	565 unique values 0 missing
X2	numeric	1011 unique values 0 missing
ATS3e	numeric	780 unique values 0 missing
Eig07_EA.ed.	numeric	881 unique values 0 missing
SM02_AEA.ri.	numeric	881 unique values 0 missing
ATSC2m	numeric	1108 unique values 0 missing
IAC	numeric	986 unique values 0 missing
TIC0	numeric	986 unique values 0 missing
SpMin7_Bh.p.	numeric	568 unique values 0 missing
ATS5m	numeric	808 unique values 0 missing
ATSC4m	numeric	1193 unique values 0 missing
PCD	numeric	884 unique values 0 missing
Eig09_AEA.dm.	numeric	752 unique values 0 missing
ATS7i	numeric	881 unique values 0 missing
Eig08_AEA.ed.	numeric	759 unique values 0 missing
piPC10	numeric	892 unique values 0 missing
ATS2i	numeric	755 unique values 0 missing
Eig06_EA	numeric	667 unique values 0 missing
SM14_AEA.bo.	numeric	667 unique values 0 missing
ATS1v	numeric	669 unique values 0 missing
SM07_AEA.bo.	numeric	681 unique values 0 missing
nBM	numeric	30 unique values 0 missing
Uc	numeric	30 unique values 0 missing
piID	numeric	960 unique values 0 missing
IDM	numeric	865 unique values 0 missing
SpAD_EA.ri.	numeric	1182 unique values 0 missing
SM02_EA.ed.	numeric	421 unique values 0 missing
ON1	numeric	287 unique values 0 missing
Eig04_EA.dm.	numeric	69 unique values 0 missing
Eig14_AEA.bo.	numeric	707 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1239

Number of instances (rows) of the dataset.

NumberOfFeatures

210

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

209

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

0.17

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.2

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

-0.18

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.57

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

366.36

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

-0.38

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

0.69

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

MaxKurtosisOfNumericAtts

139.78

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.4

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

44552.57

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

1.52

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

99.52

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.66

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.86

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.48

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

9.75

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.04

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.24

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

74764.09

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.47

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.04

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

1.74

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

2.52

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

240.9

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.79

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.31

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.31

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

Show all 62 properties