Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3946 (TID: 17078), and it has 12 rows and 267 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.

269 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ATS7pnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
ATS7snumeric12 unique values
0 missing
AMRnumeric10 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS8snumeric11 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATSC1inumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATS3mnumeric11 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATS3pnumeric11 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATSC2mnumeric9 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7vnumeric10 unique values
0 missing
ATS8pnumeric11 unique values
0 missing
ATS8vnumeric12 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
ATSC4mnumeric12 unique values
0 missing
ATSC5enumeric12 unique values
0 missing
ATSC5snumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
ATSC8mnumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATSC8snumeric12 unique values
0 missing
ATSC8vnumeric12 unique values
0 missing
BLInumeric8 unique values
0 missing
BLTA96numeric7 unique values
0 missing
BLTD48numeric7 unique values
0 missing
BLTF96numeric7 unique values
0 missing
C.005numeric2 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric3 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
DELSnumeric12 unique values
0 missing
DLS_01numeric2 unique values
0 missing
Dznumeric8 unique values
0 missing
Eig03_EA.dm.numeric3 unique values
0 missing
Eig03_EA.ri.numeric8 unique values
0 missing
Eig04_EA.ri.numeric7 unique values
0 missing
Eig05_AEA.dm.numeric9 unique values
0 missing
Eig07_AEA.dm.numeric8 unique values
0 missing
Eig08_EA.ri.numeric10 unique values
0 missing
Eig13_EA.ri.numeric9 unique values
0 missing
Eig15_AEA.ri.numeric9 unique values
0 missing
Eta_alpha_Anumeric8 unique values
0 missing
Eta_betanumeric5 unique values
0 missing
Eta_betaSnumeric5 unique values
0 missing
Eta_betaS_Anumeric5 unique values
0 missing
Eta_C_Anumeric12 unique values
0 missing
Eta_epsinumeric9 unique values
0 missing
Eta_Fnumeric12 unique values
0 missing
Eta_F_Anumeric10 unique values
0 missing
Eta_FL_Anumeric7 unique values
0 missing
Eta_L_Anumeric8 unique values
0 missing
GATS1pnumeric10 unique values
0 missing
GATS1snumeric10 unique values
0 missing
GATS2mnumeric9 unique values
0 missing
GATS3mnumeric12 unique values
0 missing
GATS5mnumeric12 unique values
0 missing
GATS5snumeric12 unique values
0 missing
GATS6inumeric10 unique values
0 missing
GATS6pnumeric10 unique values
0 missing
GATS7pnumeric10 unique values
0 missing
GATS7vnumeric10 unique values
0 missing
GATS8enumeric12 unique values
0 missing
GATS8inumeric12 unique values
0 missing
GATS8pnumeric12 unique values
0 missing
GATS8snumeric12 unique values
0 missing
H.047numeric3 unique values
0 missing
H.050numeric4 unique values
0 missing
Hynumeric7 unique values
0 missing
IC2numeric11 unique values
0 missing
IC3numeric9 unique values
0 missing
LLS_02numeric2 unique values
0 missing
MATS1enumeric9 unique values
0 missing
MATS1pnumeric9 unique values
0 missing
MATS1vnumeric9 unique values
0 missing
MATS2inumeric10 unique values
0 missing
MATS2vnumeric10 unique values
0 missing
MATS4inumeric11 unique values
0 missing
MATS5inumeric11 unique values
0 missing
MATS6enumeric10 unique values
0 missing
MATS6inumeric10 unique values
0 missing
MATS6pnumeric10 unique values
0 missing
MATS6snumeric11 unique values
0 missing
MATS7inumeric10 unique values
0 missing
MATS8enumeric12 unique values
0 missing
MATS8inumeric12 unique values
0 missing
MATS8pnumeric12 unique values
0 missing
MATS8snumeric12 unique values
0 missing
MAXDPnumeric12 unique values
0 missing
Minumeric8 unique values
0 missing
MLOGPnumeric7 unique values
0 missing
MLOGP2numeric7 unique values
0 missing
nHAccnumeric3 unique values
0 missing
nHDonnumeric4 unique values
0 missing
nRSRnumeric2 unique values
0 missing
nSnumeric2 unique values
0 missing
NssSnumeric2 unique values
0 missing
P_VSA_i_1numeric2 unique values
0 missing
P_VSA_i_2numeric8 unique values
0 missing
P_VSA_LogP_5numeric6 unique values
0 missing
P_VSA_MR_8numeric2 unique values
0 missing
P_VSA_p_2numeric7 unique values
0 missing
P_VSA_s_3numeric7 unique values
0 missing
P_VSA_v_2numeric7 unique values
0 missing
S.107numeric2 unique values
0 missing
SAaccnumeric7 unique values
0 missing
SAdonnumeric6 unique values
0 missing
SAtotnumeric10 unique values
0 missing
SM04_EA.ri.numeric10 unique values
0 missing
SM06_EA.ri.numeric9 unique values
0 missing
SM07_EA.ri.numeric11 unique values
0 missing
SM08_EA.ri.numeric10 unique values
0 missing
SM09_EA.ri.numeric11 unique values
0 missing
SpAD_EA.ri.numeric11 unique values
0 missing
SpMAD_EA.dm.numeric7 unique values
0 missing
SpMax1_Bh.m.numeric8 unique values
0 missing
SpMax2_Bh.e.numeric7 unique values
0 missing
SpMax2_Bh.i.numeric6 unique values
0 missing
SpMax2_Bh.p.numeric6 unique values
0 missing
SpMax3_Bh.e.numeric6 unique values
0 missing
SpMax3_Bh.m.numeric10 unique values
0 missing
SpMax4_Bh.s.numeric7 unique values
0 missing
SpMax5_Bh.p.numeric11 unique values
0 missing
SpMax5_Bh.s.numeric6 unique values
0 missing
SpMax6_Bh.m.numeric11 unique values
0 missing
SpMax6_Bh.p.numeric9 unique values
0 missing
SpMax8_Bh.e.numeric11 unique values
0 missing
SpMaxA_AEA.dm.numeric7 unique values
0 missing
SpMaxA_EA.dm.numeric6 unique values
0 missing
SpMin2_Bh.m.numeric10 unique values
0 missing
SpMin2_Bh.p.numeric4 unique values
0 missing
SpMin2_Bh.v.numeric8 unique values
0 missing
SpMin3_Bh.s.numeric7 unique values
0 missing
SpMin6_Bh.m.numeric7 unique values
0 missing
SpMin6_Bh.p.numeric10 unique values
0 missing
SsNH2numeric8 unique values
0 missing
SssSnumeric3 unique values
0 missing
TIC2numeric11 unique values
0 missing
TIC3numeric10 unique values
0 missing
TPSA.NO.numeric7 unique values
0 missing
X0Avnumeric10 unique values
0 missing
X1Avnumeric7 unique values
0 missing
X1MulPernumeric11 unique values
0 missing
X1vnumeric10 unique values
0 missing
X3solnumeric8 unique values
0 missing
X4Avnumeric8 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6inumeric10 unique values
0 missing
ATS8enumeric12 unique values
0 missing
ATS8inumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
MATS6mnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS1enumeric9 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS7enumeric10 unique values
0 missing
ATS7inumeric10 unique values
0 missing
ATSC1pnumeric9 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
DLS_consnumeric3 unique values
0 missing
Mpnumeric9 unique values
0 missing
Senumeric9 unique values
0 missing
SpMAD_AEA.ri.numeric10 unique values
0 missing
TIC1numeric9 unique values
0 missing
X1Madnumeric12 unique values
0 missing
X3Avnumeric9 unique values
0 missing
X3vnumeric12 unique values
0 missing
GATS8mnumeric12 unique values
0 missing
SpMin5_Bh.v.numeric11 unique values
0 missing
X5vnumeric12 unique values
0 missing
Spnumeric9 unique values
0 missing
X4vnumeric12 unique values
0 missing
Eig14_AEA.ri.numeric9 unique values
0 missing
GATS3pnumeric11 unique values
0 missing
MATS3mnumeric11 unique values
0 missing
MATS3pnumeric11 unique values
0 missing
SpMax6_Bh.v.numeric7 unique values
0 missing
Chi1_EA.dm.numeric12 unique values
0 missing
Eig01_AEA.dm.numeric8 unique values
0 missing
Eig02_AEA.dm.numeric7 unique values
0 missing
Eig13_AEA.ri.numeric11 unique values
0 missing
Eig14_AEA.dm.numeric8 unique values
0 missing
GATS2inumeric10 unique values
0 missing
GATS5inumeric12 unique values
0 missing
GATS7enumeric10 unique values
0 missing
P_VSA_LogP_2numeric8 unique values
0 missing
P_VSA_MR_5numeric9 unique values
0 missing
SpDiam_AEA.dm.numeric8 unique values
0 missing
SpMax_AEA.dm.numeric8 unique values
0 missing
X2Avnumeric7 unique values
0 missing
X5Avnumeric5 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
Eig03_AEA.dm.numeric8 unique values
0 missing
MATS2pnumeric8 unique values
0 missing
SpMin6_Bh.v.numeric10 unique values
0 missing
ATS7mnumeric10 unique values
0 missing
GATS5pnumeric12 unique values
0 missing
GATS5vnumeric11 unique values
0 missing
GATS6mnumeric10 unique values
0 missing
MATS5mnumeric12 unique values
0 missing
MATS5pnumeric11 unique values
0 missing
SpDiam_AEA.ri.numeric11 unique values
0 missing
SpMax6_Bh.e.numeric10 unique values
0 missing
SpMax6_Bh.i.numeric9 unique values
0 missing
BIC2numeric11 unique values
0 missing
DLS_04numeric2 unique values
0 missing
Eta_sh_pnumeric8 unique values
0 missing
GATS5enumeric12 unique values
0 missing
GATS6enumeric10 unique values
0 missing
ON0Vnumeric9 unique values
0 missing
SpMax8_Bh.m.numeric11 unique values
0 missing
SpMin7_Bh.i.numeric5 unique values
0 missing
TIC4numeric8 unique values
0 missing
TIC5numeric8 unique values
0 missing
X1Pernumeric11 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATSC5pnumeric12 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
Eta_sh_ynumeric8 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
X1Kupnumeric10 unique values
0 missing
Eig04_AEA.dm.numeric8 unique values
0 missing
GATS8vnumeric12 unique values
0 missing
SpMAD_AEA.dm.numeric12 unique values
0 missing
AACnumeric8 unique values
0 missing
AECCnumeric4 unique values
0 missing
AMWnumeric8 unique values
0 missing
ARRnumeric2 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1mnumeric9 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric9 unique values
0 missing
ATS2vnumeric8 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3vnumeric11 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric9 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS4snumeric12 unique values
0 missing
ATS4vnumeric11 unique values
0 missing
ATS5inumeric11 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5pnumeric11 unique values
0 missing
ATS5vnumeric12 unique values
0 missing
ATS6mnumeric10 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
269
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
268
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.89
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
0.28
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
14.71
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.23
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.03
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.75
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
-0.13
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
22.42
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.37
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.62
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.
MeanStdDevOfNumericAtts
1.05
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.39
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.44
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.07
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
11.69
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.9
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
514.83
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
1.19
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
99.63
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.93
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.4
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.37
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.25
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
0.95
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
15.91
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.94
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.39
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3946
0 runs - estimation_procedure: 50 times Clustering
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