Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177

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: CHEMBL4177 (TID: 11403), and it has 20 rows and 216 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.

218 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal20 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
Eig05_EA.ri.numeric13 unique values
0 missing
Eig07_AEA.dm.numeric11 unique values
0 missing
GGI10numeric7 unique values
0 missing
SpMax2_Bh.e.numeric12 unique values
0 missing
SpMax2_Bh.i.numeric11 unique values
0 missing
SpMax5_Bh.m.numeric13 unique values
0 missing
SpMin2_Bh.e.numeric12 unique values
0 missing
SpMin2_Bh.i.numeric11 unique values
0 missing
BIC2numeric12 unique values
0 missing
P_VSA_MR_7numeric9 unique values
0 missing
ATS2vnumeric13 unique values
0 missing
ATS3pnumeric13 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4snumeric13 unique values
0 missing
C.024numeric6 unique values
0 missing
Chi1_AEA.bo.numeric13 unique values
0 missing
Chi1_AEA.dm.numeric13 unique values
0 missing
Chi1_AEA.ed.numeric13 unique values
0 missing
Chi1_AEA.ri.numeric13 unique values
0 missing
Chi1_EAnumeric13 unique values
0 missing
D.Dtr06numeric13 unique values
0 missing
D.Dtr10numeric9 unique values
0 missing
Eig03_EA.ri.numeric13 unique values
0 missing
Eig05_AEA.bo.numeric13 unique values
0 missing
Eig05_AEA.ed.numeric13 unique values
0 missing
Eig05_AEA.ri.numeric13 unique values
0 missing
Eig05_EAnumeric13 unique values
0 missing
Eig05_EA.bo.numeric12 unique values
0 missing
Eig05_EA.ed.numeric13 unique values
0 missing
Eig08_AEA.bo.numeric12 unique values
0 missing
Eig08_AEA.ed.numeric13 unique values
0 missing
Eig08_EA.bo.numeric13 unique values
0 missing
Eig08_EA.ed.numeric13 unique values
0 missing
Eig09_AEA.bo.numeric10 unique values
0 missing
Eig09_AEA.dm.numeric12 unique values
0 missing
Eig09_AEA.ri.numeric11 unique values
0 missing
Eig09_EAnumeric11 unique values
0 missing
Eig09_EA.bo.numeric11 unique values
0 missing
Eig09_EA.ed.numeric11 unique values
0 missing
Eig09_EA.ri.numeric11 unique values
0 missing
Eig10_AEA.dm.numeric11 unique values
0 missing
Eig10_AEA.ri.numeric13 unique values
0 missing
Eig10_EA.bo.numeric13 unique values
0 missing
Eig10_EA.ed.numeric13 unique values
0 missing
Eig10_EA.ri.numeric13 unique values
0 missing
Eig11_AEA.dm.numeric13 unique values
0 missing
Eig12_AEA.dm.numeric10 unique values
0 missing
Eig12_AEA.ed.numeric13 unique values
0 missing
Eig13_AEA.dm.numeric12 unique values
0 missing
Eig15_AEA.bo.numeric12 unique values
0 missing
Eta_betanumeric13 unique values
0 missing
Eta_betaPnumeric11 unique values
0 missing
Eta_Fnumeric13 unique values
0 missing
GATS1enumeric13 unique values
0 missing
LOCnumeric13 unique values
0 missing
NaaCHnumeric6 unique values
0 missing
nABnumeric5 unique values
0 missing
nBMnumeric10 unique values
0 missing
nBnznumeric4 unique values
0 missing
nCarnumeric5 unique values
0 missing
nCb.numeric5 unique values
0 missing
nCbHnumeric6 unique values
0 missing
nR06numeric4 unique values
0 missing
piPC01numeric11 unique values
0 missing
piPC05numeric13 unique values
0 missing
piPC07numeric13 unique values
0 missing
P_VSA_MR_6numeric9 unique values
0 missing
Rperimnumeric5 unique values
0 missing
SaaCHnumeric9 unique values
0 missing
SCBOnumeric11 unique values
0 missing
SM02_EA.ri.numeric11 unique values
0 missing
SM03_AEA.dm.numeric11 unique values
0 missing
SM03_AEA.ri.numeric13 unique values
0 missing
SM04_AEA.ri.numeric11 unique values
0 missing
SM04_EA.ri.numeric13 unique values
0 missing
SM05_AEA.ri.numeric13 unique values
0 missing
SM06_EA.ri.numeric13 unique values
0 missing
SM13_AEA.bo.numeric13 unique values
0 missing
SM14_AEA.dm.numeric13 unique values
0 missing
SM15_AEA.ri.numeric12 unique values
0 missing
SNarnumeric13 unique values
0 missing
SpAD_EA.ri.numeric13 unique values
0 missing
SpDiam_AEA.ed.numeric13 unique values
0 missing
SpMAD_EA.ri.numeric10 unique values
0 missing
SpMax2_Bh.p.numeric10 unique values
0 missing
SpMax2_Bh.v.numeric12 unique values
0 missing
SpMin2_Bh.p.numeric11 unique values
0 missing
SpMin4_Bh.e.numeric12 unique values
0 missing
SpMin4_Bh.i.numeric12 unique values
0 missing
TPCnumeric12 unique values
0 missing
TRSnumeric5 unique values
0 missing
Ucnumeric10 unique values
0 missing
Wapnumeric13 unique values
0 missing
Xtnumeric13 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_consnumeric7 unique values
0 missing
X4Avnumeric11 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
ATS2mnumeric13 unique values
0 missing
ATS2pnumeric13 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS4enumeric13 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATSC3inumeric13 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
BBInumeric11 unique values
0 missing
BLTA96numeric13 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric12 unique values
0 missing
C.016numeric6 unique values
0 missing
Chi0_AEA.bo.numeric13 unique values
0 missing
Chi0_AEA.dm.numeric13 unique values
0 missing
Chi0_AEA.ed.numeric13 unique values
0 missing
Chi0_AEA.ri.numeric13 unique values
0 missing
Chi0_EAnumeric13 unique values
0 missing
Chi0_EA.bo.numeric13 unique values
0 missing
Chi1_EA.bo.numeric13 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
CIDnumeric13 unique values
0 missing
Eig02_EA.bo.numeric13 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
Eig03_AEA.dm.numeric9 unique values
0 missing
Eig04_AEA.bo.numeric13 unique values
0 missing
Eig04_AEA.dm.numeric10 unique values
0 missing
Eig04_EA.bo.numeric13 unique values
0 missing
Eig06_AEA.bo.numeric12 unique values
0 missing
Eig06_AEA.ed.numeric13 unique values
0 missing
Eig06_EA.ed.numeric12 unique values
0 missing
Eig07_AEA.bo.numeric13 unique values
0 missing
Eig07_AEA.ed.numeric12 unique values
0 missing
Eig07_AEA.ri.numeric13 unique values
0 missing
Eig07_EAnumeric13 unique values
0 missing
Eig07_EA.bo.numeric13 unique values
0 missing
Eig07_EA.ed.numeric13 unique values
0 missing
Eig07_EA.ri.numeric13 unique values
0 missing
Eig08_AEA.dm.numeric13 unique values
0 missing
Eig08_AEA.ri.numeric13 unique values
0 missing
Eig08_EAnumeric13 unique values
0 missing
Eig08_EA.ri.numeric13 unique values
0 missing
Eig09_AEA.ed.numeric13 unique values
0 missing
Eig10_AEA.bo.numeric13 unique values
0 missing
Eig11_AEA.ed.numeric11 unique values
0 missing
Eig12_AEA.bo.numeric13 unique values
0 missing
Eig13_AEA.bo.numeric12 unique values
0 missing
Eig13_AEA.ed.numeric10 unique values
0 missing
Eig14_AEA.bo.numeric12 unique values
0 missing
GATS4vnumeric12 unique values
0 missing
GATS6inumeric13 unique values
0 missing
GATS6pnumeric13 unique values
0 missing
GATS6vnumeric13 unique values
0 missing
GGI4numeric12 unique values
0 missing
GGI8numeric10 unique values
0 missing
GMTInumeric13 unique values
0 missing
GMTIVnumeric13 unique values
0 missing
IDETnumeric13 unique values
0 missing
IDMTnumeric13 unique values
0 missing
IVDMnumeric13 unique values
0 missing
LPRSnumeric13 unique values
0 missing
MATS6inumeric13 unique values
0 missing
MATS6pnumeric13 unique values
0 missing
MATS6vnumeric13 unique values
0 missing
MLOGPnumeric13 unique values
0 missing
MLOGP2numeric13 unique values
0 missing
MPC02numeric11 unique values
0 missing
MPC03numeric11 unique values
0 missing
MPC04numeric11 unique values
0 missing
MPC05numeric12 unique values
0 missing
MPC06numeric12 unique values
0 missing
MPC09numeric12 unique values
0 missing
MPC10numeric13 unique values
0 missing
MWC02numeric12 unique values
0 missing
MWC03numeric13 unique values
0 missing
MWC04numeric13 unique values
0 missing
MWC05numeric13 unique values
0 missing
MWC06numeric13 unique values
0 missing
MWC07numeric13 unique values
0 missing
MWC08numeric13 unique values
0 missing
MWC09numeric13 unique values
0 missing
MWC10numeric13 unique values
0 missing
NdsCHnumeric6 unique values
0 missing
nR.Csnumeric6 unique values
0 missing
PDInumeric13 unique values
0 missing
piPC02numeric12 unique values
0 missing
piPC03numeric13 unique values
0 missing
piPC04numeric13 unique values
0 missing
piPC06numeric13 unique values
0 missing
piPC08numeric13 unique values
0 missing
piPC09numeric13 unique values
0 missing
Psi_e_1numeric13 unique values
0 missing
Psi_i_0numeric13 unique values
0 missing
Psi_i_1numeric13 unique values
0 missing
P_VSA_e_2numeric13 unique values
0 missing
P_VSA_p_3numeric13 unique values
0 missing
P_VSA_v_3numeric13 unique values
0 missing
PW5numeric12 unique values
0 missing
Ramnumeric7 unique values
0 missing
RDSQnumeric13 unique values
0 missing
SdsCHnumeric9 unique values
0 missing
SM02_AEA.bo.numeric12 unique values
0 missing
SM02_AEA.dm.numeric13 unique values
0 missing
SM02_AEA.ed.numeric12 unique values
0 missing
SM02_AEA.ri.numeric13 unique values
0 missing
SM02_EAnumeric11 unique values
0 missing
SM02_EA.bo.numeric12 unique values
0 missing
SM02_EA.dm.numeric6 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
20
Number of instances (rows) of the dataset.
NumberOfFeatures
218
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
217
Number of numeric attributes.
NumberOfSymbolicFeatures
1
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
10.9
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.3
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
0.85
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.71
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
177.39
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
0.86
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.93
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
7.22
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.06
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
15795.3
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
1.21
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
6.69
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.86
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
2.76
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
1.26
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
18036.08
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.02
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.84
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
1.56
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
0.48
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
229.6
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.52
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.05
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4177
0 runs - estimation_procedure: 50 times Clustering
Define a new task