Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998

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: CHEMBL2998 (TID: 11904), and it has 68 rows and 326 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.

328 features

pXC50 (target)numeric58 unique values
0 missing
molecule_id (row identifier)nominal68 unique values
0 missing
ATSC2vnumeric64 unique values
0 missing
IDDEnumeric54 unique values
0 missing
ATSC3enumeric62 unique values
0 missing
ATSC7pnumeric68 unique values
0 missing
ATSC3inumeric66 unique values
0 missing
Eig07_AEA.ri.numeric56 unique values
0 missing
ATSC3mnumeric66 unique values
0 missing
Eig07_EAnumeric53 unique values
0 missing
ATSC3snumeric68 unique values
0 missing
Eig07_EA.ri.numeric54 unique values
0 missing
ATSC3vnumeric66 unique values
0 missing
Eig08_EAnumeric44 unique values
0 missing
ATSC4enumeric67 unique values
0 missing
SM02_AEA.dm.numeric44 unique values
0 missing
ATSC4inumeric67 unique values
0 missing
SM15_AEA.bo.numeric53 unique values
0 missing
ATSC4mnumeric68 unique values
0 missing
ATSC1pnumeric61 unique values
0 missing
ATSC4snumeric68 unique values
0 missing
Eta_sh_ynumeric49 unique values
0 missing
ATSC4vnumeric68 unique values
0 missing
ATSC5pnumeric67 unique values
0 missing
ATSC5enumeric66 unique values
0 missing
X5solnumeric60 unique values
0 missing
ATSC5inumeric65 unique values
0 missing
ATS1snumeric59 unique values
0 missing
ATSC5snumeric68 unique values
0 missing
Dznumeric52 unique values
0 missing
ATSC5vnumeric68 unique values
0 missing
Eig14_EA.ri.numeric49 unique values
0 missing
ATSC6enumeric63 unique values
0 missing
Eig07_EA.ed.numeric55 unique values
0 missing
ATSC6inumeric68 unique values
0 missing
SM02_AEA.ri.numeric55 unique values
0 missing
ATSC6mnumeric68 unique values
0 missing
ATSC2mnumeric64 unique values
0 missing
ATSC6pnumeric67 unique values
0 missing
SM02_EA.ri.numeric59 unique values
0 missing
ATSC6snumeric68 unique values
0 missing
Eig07_AEA.bo.numeric53 unique values
0 missing
ATSC6vnumeric68 unique values
0 missing
MWC06numeric58 unique values
0 missing
ATSC7enumeric66 unique values
0 missing
X1vnumeric62 unique values
0 missing
ATSC7inumeric67 unique values
0 missing
X2vnumeric67 unique values
0 missing
ATSC7mnumeric68 unique values
0 missing
ATSC2pnumeric64 unique values
0 missing
ATSC7snumeric68 unique values
0 missing
IACnumeric60 unique values
0 missing
ATSC7vnumeric68 unique values
0 missing
TIC0numeric60 unique values
0 missing
ATSC8enumeric68 unique values
0 missing
ATSC3pnumeric65 unique values
0 missing
ATSC8inumeric68 unique values
0 missing
SM03_AEA.bo.numeric53 unique values
0 missing
ATSC8mnumeric68 unique values
0 missing
Eig15_EAnumeric54 unique values
0 missing
ATSC8pnumeric68 unique values
0 missing
Eig15_EA.bo.numeric51 unique values
0 missing
ATSC8snumeric68 unique values
0 missing
Eig15_EA.ri.numeric57 unique values
0 missing
ATSC8vnumeric68 unique values
0 missing
SM09_AEA.dm.numeric54 unique values
0 missing
BACnumeric41 unique values
0 missing
SpMaxA_EA.bo.numeric34 unique values
0 missing
BIC0numeric48 unique values
0 missing
TIC1numeric64 unique values
0 missing
BIC1numeric55 unique values
0 missing
SRW10numeric59 unique values
0 missing
BIC2numeric52 unique values
0 missing
SM02_AEA.bo.numeric48 unique values
0 missing
BIC3numeric59 unique values
0 missing
SpAD_EA.bo.numeric60 unique values
0 missing
BIC4numeric52 unique values
0 missing
Eta_alphanumeric57 unique values
0 missing
BIC5numeric52 unique values
0 missing
SAtotnumeric64 unique values
0 missing
BLInumeric54 unique values
0 missing
SpMax5_Bh.m.numeric60 unique values
0 missing
BLTA96numeric52 unique values
0 missing
X2numeric59 unique values
0 missing
BLTD48numeric52 unique values
0 missing
X3solnumeric60 unique values
0 missing
BLTF96numeric51 unique values
0 missing
ATSC2inumeric62 unique values
0 missing
C.numeric49 unique values
0 missing
Chi0_EA.ed.numeric60 unique values
0 missing
C.001numeric8 unique values
0 missing
Eig11_EAnumeric52 unique values
0 missing
C.002numeric7 unique values
0 missing
Eig12_EA.ed.numeric50 unique values
0 missing
C.003numeric4 unique values
0 missing
Eig13_AEA.ri.numeric38 unique values
0 missing
C.004numeric2 unique values
0 missing
nBTnumeric36 unique values
0 missing
C.005numeric3 unique values
0 missing
SM05_AEA.dm.numeric52 unique values
0 missing
C.006numeric6 unique values
0 missing
SM07_AEA.ri.numeric50 unique values
0 missing
C.007numeric2 unique values
0 missing
SpMax8_Bh.m.numeric53 unique values
0 missing
C.008numeric7 unique values
0 missing
X0solnumeric52 unique values
0 missing
C.009numeric3 unique values
0 missing
ATS1enumeric56 unique values
0 missing
C.011numeric2 unique values
0 missing
ATS1vnumeric58 unique values
0 missing
C.012numeric2 unique values
0 missing
ATS2vnumeric61 unique values
0 missing
C.013numeric2 unique values
0 missing
ATS4enumeric64 unique values
0 missing
C.014numeric2 unique values
0 missing
ATS7enumeric68 unique values
0 missing
C.016numeric2 unique values
0 missing
BBInumeric38 unique values
0 missing
C.019numeric2 unique values
0 missing
BIDnumeric39 unique values
0 missing
C.024numeric15 unique values
0 missing
Chi0_AEA.bo.numeric57 unique values
0 missing
C.025numeric8 unique values
0 missing
Chi0_AEA.dm.numeric57 unique values
0 missing
C.026numeric7 unique values
0 missing
Chi0_AEA.ed.numeric57 unique values
0 missing
C.027numeric2 unique values
0 missing
Chi0_AEA.ri.numeric57 unique values
0 missing
C.028numeric3 unique values
0 missing
Chi0_EAnumeric57 unique values
0 missing
C.029numeric3 unique values
0 missing
Chi0_EA.bo.numeric55 unique values
0 missing
C.030numeric3 unique values
0 missing
Chi0_EA.ri.numeric62 unique values
0 missing
C.032numeric2 unique values
0 missing
Chi1_AEA.bo.numeric57 unique values
0 missing
C.033numeric2 unique values
0 missing
Chi1_AEA.dm.numeric57 unique values
0 missing
C.034numeric3 unique values
0 missing
Chi1_AEA.ed.numeric57 unique values
0 missing
C.035numeric2 unique values
0 missing
Chi1_AEA.ri.numeric57 unique values
0 missing
C.037numeric2 unique values
0 missing
Chi1_EAnumeric57 unique values
0 missing
Chi1_EA.ri.numeric64 unique values
0 missing
CIDnumeric56 unique values
0 missing
Eig10_EA.ed.numeric58 unique values
0 missing
Eig12_AEA.dm.numeric55 unique values
0 missing
Eig12_AEA.ri.numeric43 unique values
0 missing
Eig12_EAnumeric45 unique values
0 missing
Eig12_EA.bo.numeric45 unique values
0 missing
Eig12_EA.ri.numeric43 unique values
0 missing
Eig13_AEA.ed.numeric44 unique values
0 missing
Eig13_EAnumeric38 unique values
0 missing
Eig13_EA.bo.numeric47 unique values
0 missing
Eig13_EA.ed.numeric43 unique values
0 missing
Eig13_EA.ri.numeric37 unique values
0 missing
Eig14_AEA.ed.numeric36 unique values
0 missing
Eig15_AEA.ed.numeric47 unique values
0 missing
Eig15_AEA.ri.numeric56 unique values
0 missing
Eig15_EA.ed.numeric50 unique values
0 missing
GMTInumeric60 unique values
0 missing
HDcpxnumeric51 unique values
0 missing
IDMnumeric59 unique values
0 missing
ISIZnumeric36 unique values
0 missing
IVDMnumeric49 unique values
0 missing
MPC01numeric28 unique values
0 missing
MPC02numeric38 unique values
0 missing
MPC03numeric39 unique values
0 missing
MWC01numeric28 unique values
0 missing
MWC02numeric38 unique values
0 missing
MWC03numeric51 unique values
0 missing
MWC04numeric57 unique values
0 missing
MWC05numeric59 unique values
0 missing
MWC07numeric56 unique values
0 missing
nATnumeric36 unique values
0 missing
nBOnumeric28 unique values
0 missing
Polnumeric35 unique values
0 missing
Psi_i_0numeric63 unique values
0 missing
Psi_i_1numeric64 unique values
0 missing
RDCHInumeric57 unique values
0 missing
RDSQnumeric60 unique values
0 missing
Senumeric60 unique values
0 missing
Sinumeric60 unique values
0 missing
SM02_EAnumeric38 unique values
0 missing
SM05_AEA.ri.numeric58 unique values
0 missing
SM06_AEA.dm.numeric45 unique values
0 missing
SM07_AEA.dm.numeric38 unique values
0 missing
SM08_AEA.ri.numeric43 unique values
0 missing
SM10_AEA.ri.numeric50 unique values
0 missing
Spnumeric60 unique values
0 missing
SpAD_AEA.bo.numeric59 unique values
0 missing
SpAD_AEA.ed.numeric60 unique values
0 missing
SpAD_AEA.ri.numeric64 unique values
0 missing
SpAD_EAnumeric60 unique values
0 missing
SpAD_EA.ed.numeric60 unique values
0 missing
SpAD_EA.ri.numeric64 unique values
0 missing
SpMaxA_AEA.bo.numeric36 unique values
0 missing
SRW02numeric28 unique values
0 missing
SRW04numeric44 unique values
0 missing
Svnumeric60 unique values
0 missing
TIC4numeric59 unique values
0 missing
TIC5numeric58 unique values
0 missing
X1numeric57 unique values
0 missing
X3numeric60 unique values
0 missing
ZM1numeric38 unique values
0 missing
ZM2numeric51 unique values
0 missing
GGI10numeric54 unique values
0 missing
P_VSA_m_2numeric60 unique values
0 missing
Eig09_AEA.bo.numeric45 unique values
0 missing
ATSC4pnumeric66 unique values
0 missing
CENTnumeric59 unique values
0 missing
Eig12_AEA.ed.numeric50 unique values
0 missing
S1Knumeric58 unique values
0 missing
Eig11_AEA.dm.numeric46 unique values
0 missing
ATS3snumeric64 unique values
0 missing
MWnumeric60 unique values
0 missing
MDDDnumeric60 unique values
0 missing
X4vnumeric68 unique values
0 missing
ICRnumeric55 unique values
0 missing
ATS7snumeric65 unique values
0 missing
Eta_epsinumeric59 unique values
0 missing
Psi_e_0numeric65 unique values
0 missing
Eig09_EA.ed.numeric56 unique values
0 missing
IDETnumeric60 unique values
0 missing
IDMTnumeric60 unique values
0 missing
SM04_AEA.ri.numeric56 unique values
0 missing
UNIPnumeric53 unique values
0 missing
X5vnumeric68 unique values
0 missing
S0Knumeric54 unique values
0 missing
Eig07_AEA.ed.numeric53 unique values
0 missing
X0numeric51 unique values
0 missing
X5numeric60 unique values
0 missing
SpAD_AEA.dm.numeric62 unique values
0 missing
ATS5inumeric65 unique values
0 missing
SpMax1_Bh.i.numeric47 unique values
0 missing
ATS1inumeric56 unique values
0 missing
ATS3enumeric61 unique values
0 missing
ATS4inumeric66 unique values
0 missing
ATSC5mnumeric67 unique values
0 missing
Eig14_AEA.ri.numeric48 unique values
0 missing
Eig14_EAnumeric39 unique values
0 missing
Eig14_EA.bo.numeric46 unique values
0 missing
SM08_AEA.dm.numeric39 unique values
0 missing
SNarnumeric45 unique values
0 missing
Xtnumeric41 unique values
0 missing
Eta_Cnumeric68 unique values
0 missing
SpMax8_Bh.e.numeric42 unique values
0 missing
SpMax8_Bh.i.numeric42 unique values
0 missing
SpMin8_Bh.v.numeric37 unique values
0 missing
ATS1pnumeric61 unique values
0 missing
ATS3inumeric64 unique values
0 missing
Eig11_EA.ed.numeric56 unique values
0 missing
SM06_AEA.ri.numeric56 unique values
0 missing
Uindexnumeric60 unique values
0 missing
ATS5enumeric64 unique values
0 missing
ATS7inumeric67 unique values
0 missing
ATS8inumeric66 unique values
0 missing
Eig13_AEA.dm.numeric46 unique values
0 missing
Eig15_AEA.bo.numeric46 unique values
0 missing
GGI3numeric42 unique values
0 missing
ON1numeric52 unique values
0 missing
SpMax6_Bh.i.numeric57 unique values
0 missing
SpMax6_Bh.p.numeric48 unique values
0 missing
VvdwMGnumeric60 unique values
0 missing
VvdwZAZnumeric60 unique values
0 missing
Vxnumeric60 unique values
0 missing
ATS6snumeric66 unique values
0 missing
SpMax8_Bh.v.numeric40 unique values
0 missing
SpMin6_Bh.e.numeric58 unique values
0 missing
SpMin6_Bh.p.numeric65 unique values
0 missing
SpMin6_Bh.v.numeric60 unique values
0 missing
ATS5mnumeric65 unique values
0 missing
ATS5snumeric66 unique values
0 missing
MWC10numeric58 unique values
0 missing
ON0numeric43 unique values
0 missing
X1solnumeric57 unique values
0 missing
MWC08numeric58 unique values
0 missing
MWC09numeric56 unique values
0 missing
TWCnumeric54 unique values
0 missing
Eig05_EAnumeric53 unique values
0 missing
SM13_AEA.bo.numeric53 unique values
0 missing
Eig11_AEA.ed.numeric52 unique values
0 missing
MPC04numeric41 unique values
0 missing
SpMax6_Bh.v.numeric48 unique values
0 missing
SpMin5_Bh.e.numeric60 unique values
0 missing
AACnumeric56 unique values
0 missing
AECCnumeric57 unique values
0 missing
ALOGPnumeric63 unique values
0 missing
ALOGP2numeric64 unique values
0 missing
AMRnumeric64 unique values
0 missing
AMWnumeric59 unique values
0 missing
ARRnumeric39 unique values
0 missing
ATS1mnumeric60 unique values
0 missing
ATS2enumeric59 unique values
0 missing
ATS2inumeric62 unique values
0 missing
ATS2mnumeric61 unique values
0 missing
ATS2pnumeric61 unique values
0 missing
ATS2snumeric64 unique values
0 missing
ATS3mnumeric64 unique values
0 missing
ATS3pnumeric63 unique values
0 missing
ATS3vnumeric65 unique values
0 missing
ATS4mnumeric64 unique values
0 missing
ATS4pnumeric65 unique values
0 missing
ATS4snumeric67 unique values
0 missing
ATS4vnumeric66 unique values
0 missing
ATS5pnumeric67 unique values
0 missing
ATS5vnumeric62 unique values
0 missing
ATS6enumeric68 unique values
0 missing
ATS6inumeric67 unique values
0 missing
ATS6mnumeric68 unique values
0 missing
ATS6pnumeric67 unique values
0 missing
ATS6vnumeric68 unique values
0 missing
ATS7mnumeric65 unique values
0 missing
ATS7pnumeric67 unique values
0 missing
ATS7vnumeric66 unique values
0 missing
ATS8enumeric66 unique values
0 missing
ATS8mnumeric68 unique values
0 missing
ATS8pnumeric68 unique values
0 missing
ATS8snumeric68 unique values
0 missing
ATS8vnumeric65 unique values
0 missing
ATSC1enumeric53 unique values
0 missing
ATSC1inumeric61 unique values
0 missing
ATSC1mnumeric62 unique values
0 missing
ATSC1snumeric64 unique values
0 missing
ATSC1vnumeric61 unique values
0 missing
ATSC2enumeric59 unique values
0 missing
ATSC2snumeric67 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
68
Number of instances (rows) of the dataset.
NumberOfFeatures
328
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
327
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
8.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.83
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
86684.93
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.51
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
6.85
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
1.77
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
4.56
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
288.36
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.01
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.07
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
2.92
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.82
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.06
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.37
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
402.42
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
0.88
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.05
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.81
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
68
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.46
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
54183.8
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
4.81
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
99.7
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
18.02
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.16
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.3
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2998
0 runs - estimation_procedure: 50 times Clustering
Define a new task