Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993

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: CHEMBL3993 (TID: 10586), and it has 13 rows and 276 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.

278 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
Eig09_EA.ri.numeric13 unique values
0 missing
BLTA96numeric11 unique values
0 missing
Eig10_AEA.bo.numeric13 unique values
0 missing
BLTD48numeric11 unique values
0 missing
Eig10_AEA.dm.numeric13 unique values
0 missing
BLTF96numeric11 unique values
0 missing
Eig10_AEA.ed.numeric11 unique values
0 missing
Chi1_EA.dm.numeric13 unique values
0 missing
Eig10_AEA.ri.numeric13 unique values
0 missing
H.052numeric5 unique values
0 missing
Eig10_EAnumeric13 unique values
0 missing
IDDEnumeric12 unique values
0 missing
Eig10_EA.bo.numeric10 unique values
0 missing
JGI6numeric7 unique values
0 missing
Eig10_EA.ed.numeric13 unique values
0 missing
MLOGPnumeric11 unique values
0 missing
Eig10_EA.ri.numeric12 unique values
0 missing
MLOGP2numeric11 unique values
0 missing
Eig11_AEA.bo.numeric10 unique values
0 missing
SpMin1_Bh.s.numeric9 unique values
0 missing
Eig11_AEA.dm.numeric13 unique values
0 missing
X3vnumeric13 unique values
0 missing
Eig11_AEA.ed.numeric12 unique values
0 missing
MATS7enumeric13 unique values
0 missing
Eig11_AEA.ri.numeric10 unique values
0 missing
MATS7snumeric12 unique values
0 missing
Eig11_EAnumeric9 unique values
0 missing
P_VSA_MR_5numeric8 unique values
0 missing
Eig11_EA.bo.numeric11 unique values
0 missing
SpMin7_Bh.m.numeric12 unique values
0 missing
Eig11_EA.ed.numeric12 unique values
0 missing
GATS7mnumeric13 unique values
0 missing
Eig12_AEA.bo.numeric13 unique values
0 missing
AECCnumeric13 unique values
0 missing
Eig12_AEA.dm.numeric13 unique values
0 missing
Eig01_AEA.bo.numeric8 unique values
0 missing
Eig12_AEA.ed.numeric11 unique values
0 missing
Eig01_AEA.ed.numeric9 unique values
0 missing
Eig12_AEA.ri.numeric13 unique values
0 missing
Eig01_AEA.ri.numeric8 unique values
0 missing
Eig12_EAnumeric13 unique values
0 missing
Eig01_EAnumeric8 unique values
0 missing
Eig01_EA.bo.numeric8 unique values
0 missing
Eig01_EA.ed.numeric8 unique values
0 missing
Eig01_EA.ri.numeric8 unique values
0 missing
GATS1snumeric12 unique values
0 missing
GATS3mnumeric13 unique values
0 missing
GATS8inumeric13 unique values
0 missing
GATS8pnumeric12 unique values
0 missing
MATS8pnumeric13 unique values
0 missing
SM07_EA.ed.numeric12 unique values
0 missing
SM08_EA.ed.numeric13 unique values
0 missing
SM09_AEA.bo.numeric8 unique values
0 missing
SM09_EA.ed.numeric12 unique values
0 missing
SM10_AEA.dm.numeric8 unique values
0 missing
SM10_EA.ed.numeric10 unique values
0 missing
SM11_AEA.ri.numeric8 unique values
0 missing
SM11_EA.ed.numeric11 unique values
0 missing
SM12_EA.ed.numeric11 unique values
0 missing
SM13_EA.ed.numeric10 unique values
0 missing
SM14_EA.ed.numeric11 unique values
0 missing
SM15_EA.ed.numeric10 unique values
0 missing
SpDiam_AEA.bo.numeric8 unique values
0 missing
SpDiam_AEA.ri.numeric8 unique values
0 missing
SpDiam_EAnumeric8 unique values
0 missing
SpDiam_EA.bo.numeric8 unique values
0 missing
SpDiam_EA.ed.numeric9 unique values
0 missing
SpDiam_EA.ri.numeric8 unique values
0 missing
SpMax4_Bh.s.numeric10 unique values
0 missing
SpMax_AEA.bo.numeric8 unique values
0 missing
SpMax_AEA.ed.numeric9 unique values
0 missing
SpMax_AEA.ri.numeric8 unique values
0 missing
SpMax_EAnumeric8 unique values
0 missing
SpMax_EA.bo.numeric8 unique values
0 missing
SpMax_EA.ed.numeric8 unique values
0 missing
SpMax_EA.ri.numeric8 unique values
0 missing
SpMin3_Bh.e.numeric11 unique values
0 missing
SpMin3_Bh.v.numeric9 unique values
0 missing
SpMin5_Bh.s.numeric13 unique values
0 missing
SssOnumeric13 unique values
0 missing
ATS5enumeric13 unique values
0 missing
ATS8inumeric13 unique values
0 missing
IC3numeric11 unique values
0 missing
SpMax7_Bh.i.numeric9 unique values
0 missing
Yindexnumeric13 unique values
0 missing
ATS8enumeric13 unique values
0 missing
MATS5snumeric13 unique values
0 missing
Eta_FL_Anumeric12 unique values
0 missing
IC2numeric12 unique values
0 missing
P_VSA_e_2numeric11 unique values
0 missing
P_VSA_i_2numeric11 unique values
0 missing
P_VSA_m_2numeric11 unique values
0 missing
P_VSA_p_3numeric11 unique values
0 missing
P_VSA_v_3numeric11 unique values
0 missing
SpMin4_Bh.e.numeric10 unique values
0 missing
SpMin4_Bh.m.numeric11 unique values
0 missing
SpMin4_Bh.s.numeric10 unique values
0 missing
SpMin4_Bh.v.numeric10 unique values
0 missing
SpMin6_Bh.s.numeric12 unique values
0 missing
SpMin7_Bh.v.numeric9 unique values
0 missing
X0Avnumeric12 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
MATS1vnumeric11 unique values
0 missing
ARRnumeric6 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1snumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric13 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4enumeric13 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric13 unique values
0 missing
ATS4vnumeric13 unique values
0 missing
ATS5inumeric12 unique values
0 missing
ATS5pnumeric13 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6mnumeric13 unique values
0 missing
ATS6pnumeric13 unique values
0 missing
ATS6vnumeric13 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7mnumeric13 unique values
0 missing
ATS7pnumeric13 unique values
0 missing
ATS7snumeric13 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1pnumeric11 unique values
0 missing
ATSC2inumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
ATSC5pnumeric13 unique values
0 missing
ATSC6inumeric13 unique values
0 missing
ATSC6pnumeric13 unique values
0 missing
ATSC7pnumeric13 unique values
0 missing
ATSC8inumeric13 unique values
0 missing
ATSC8mnumeric13 unique values
0 missing
ATSC8pnumeric13 unique values
0 missing
ATSC8vnumeric13 unique values
0 missing
BBInumeric11 unique values
0 missing
BIDnumeric8 unique values
0 missing
C.numeric11 unique values
0 missing
C.011numeric3 unique values
0 missing
C.025numeric4 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric10 unique values
0 missing
CATS2D_07_AAnumeric6 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CENTnumeric13 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
Chi0_EA.dm.numeric12 unique values
0 missing
Chi0_EA.ed.numeric13 unique values
0 missing
Chi0_EA.ri.numeric13 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
Chi1_EA.bo.numeric13 unique values
0 missing
Chi1_EA.ed.numeric13 unique values
0 missing
Chi1_EA.ri.numeric13 unique values
0 missing
CIDnumeric11 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric13 unique values
0 missing
DBInumeric11 unique values
0 missing
D.Dtr05numeric13 unique values
0 missing
D.Dtr06numeric8 unique values
0 missing
D.Dtr08numeric13 unique values
0 missing
D.Dtr09numeric8 unique values
0 missing
D.Dtr11numeric13 unique values
0 missing
D.Dtr12numeric8 unique values
0 missing
DECCnumeric13 unique values
0 missing
DELSnumeric13 unique values
0 missing
DLS_01numeric3 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric3 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_consnumeric5 unique values
0 missing
Dznumeric10 unique values
0 missing
ECCnumeric13 unique values
0 missing
Eig01_AEA.dm.numeric9 unique values
0 missing
Eig02_AEA.bo.numeric10 unique values
0 missing
Eig02_AEA.dm.numeric9 unique values
0 missing
Eig02_AEA.ed.numeric8 unique values
0 missing
Eig02_AEA.ri.numeric10 unique values
0 missing
Eig02_EAnumeric10 unique values
0 missing
Eig02_EA.bo.numeric10 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
Eig02_EA.ed.numeric9 unique values
0 missing
Eig02_EA.ri.numeric9 unique values
0 missing
Eig03_AEA.bo.numeric11 unique values
0 missing
Eig03_AEA.dm.numeric11 unique values
0 missing
Eig03_AEA.ed.numeric9 unique values
0 missing
Eig03_EAnumeric11 unique values
0 missing
Eig03_EA.bo.numeric10 unique values
0 missing
Eig03_EA.ed.numeric10 unique values
0 missing
Eig04_AEA.bo.numeric8 unique values
0 missing
Eig04_AEA.ri.numeric11 unique values
0 missing
Eig04_EA.bo.numeric9 unique values
0 missing
Eig04_EA.dm.numeric5 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
Eig05_AEA.bo.numeric13 unique values
0 missing
Eig05_AEA.dm.numeric12 unique values
0 missing
Eig05_AEA.ed.numeric10 unique values
0 missing
Eig05_AEA.ri.numeric12 unique values
0 missing
Eig05_EAnumeric13 unique values
0 missing
Eig05_EA.bo.numeric10 unique values
0 missing
Eig05_EA.dm.numeric5 unique values
0 missing
Eig05_EA.ed.numeric13 unique values
0 missing
Eig05_EA.ri.numeric12 unique values
0 missing
Eig06_AEA.bo.numeric10 unique values
0 missing
Eig06_AEA.dm.numeric10 unique values
0 missing
Eig06_AEA.ed.numeric12 unique values
0 missing
Eig06_AEA.ri.numeric10 unique values
0 missing
Eig06_EAnumeric9 unique values
0 missing
Eig06_EA.bo.numeric13 unique values
0 missing
Eig06_EA.dm.numeric4 unique values
0 missing
Eig06_EA.ed.numeric10 unique values
0 missing
Eig06_EA.ri.numeric10 unique values
0 missing
Eig07_AEA.bo.numeric10 unique values
0 missing
Eig07_AEA.dm.numeric10 unique values
0 missing
Eig07_AEA.ed.numeric11 unique values
0 missing
Eig07_AEA.ri.numeric13 unique values
0 missing
Eig07_EAnumeric11 unique values
0 missing
Eig07_EA.bo.numeric12 unique values
0 missing
Eig07_EA.ed.numeric12 unique values
0 missing
Eig07_EA.ri.numeric11 unique values
0 missing
Eig08_AEA.bo.numeric11 unique values
0 missing
Eig08_AEA.dm.numeric10 unique values
0 missing
Eig08_AEA.ed.numeric13 unique values
0 missing
Eig08_AEA.ri.numeric11 unique values
0 missing
Eig08_EAnumeric11 unique values
0 missing
Eig08_EA.bo.numeric12 unique values
0 missing
Eig08_EA.dm.numeric4 unique values
0 missing
Eig08_EA.ed.numeric13 unique values
0 missing
Eig08_EA.ri.numeric11 unique values
0 missing
Eig09_AEA.bo.numeric8 unique values
0 missing
Eig09_AEA.dm.numeric12 unique values
0 missing
Eig09_AEA.ed.numeric13 unique values
0 missing
Eig09_AEA.ri.numeric12 unique values
0 missing
Eig09_EAnumeric13 unique values
0 missing
Eig09_EA.bo.numeric8 unique values
0 missing
Eig09_EA.ed.numeric13 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
13
Number of instances (rows) of the dataset.
NumberOfFeatures
278
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
277
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
1.81
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.14
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1606.62
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.6
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.26
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
2.39
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
0.5
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
30.71
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.07
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.2
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.2
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
-0.82
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
21.38
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.61
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.46
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
13.81
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
-0.42
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11.72
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.83
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
2866.85
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
1.58
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
99.64
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.66
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.36
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.36
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-CHEMBL3993
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3993
0 runs - estimation_procedure: 50 times Clustering
Define a new task