Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693

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: CHEMBL3693 (TID: 100596), and it has 66 rows and 299 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.

301 features

pXC50 (target)numeric51 unique values
0 missing
molecule_id (row identifier)nominal66 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
GATS4pnumeric60 unique values
0 missing
CATS2D_02_LLnumeric18 unique values
0 missing
CATS2D_02_PLnumeric4 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
MATS3pnumeric62 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
GATS3pnumeric64 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
ATSC4enumeric64 unique values
0 missing
CATS2D_03_ANnumeric3 unique values
0 missing
NaasNnumeric2 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
SaasNnumeric16 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
GATS4inumeric61 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_03_LLnumeric16 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
nN.numeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
TPSA.NO.numeric17 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
TPSA.Tot.numeric18 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
MATS3inumeric60 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
SssssCnumeric40 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
MATS4inumeric61 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
MAXDNnumeric65 unique values
0 missing
CATS2D_04_LLnumeric14 unique values
0 missing
SdsssPnumeric64 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
P_VSA_p_2numeric17 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
SpDiam_AEA.ri.numeric49 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
Eig01_AEA.bo.numeric16 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
Eig01_AEA.ri.numeric16 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
SpMax_AEA.bo.numeric16 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
SpMax_AEA.ri.numeric16 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
H.049numeric4 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
Psi_e_1numeric61 unique values
0 missing
CATS2D_05_DPnumeric3 unique values
0 missing
C.027numeric3 unique values
0 missing
CATS2D_05_LLnumeric13 unique values
0 missing
N.075numeric2 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
Eig01_AEA.ed.numeric10 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
Eig01_EAnumeric13 unique values
0 missing
CATS2D_05_PNnumeric2 unique values
0 missing
Eig01_EA.ed.numeric13 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
SM08_EA.ed.numeric28 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
SM09_AEA.bo.numeric13 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
SM09_EA.ed.numeric27 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
SM10_AEA.dm.numeric13 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
SM10_EA.ed.numeric25 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
SM11_EA.ed.numeric23 unique values
0 missing
CATS2D_06_DLnumeric12 unique values
0 missing
SM12_EA.ed.numeric21 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
SM13_EA.ed.numeric17 unique values
0 missing
CATS2D_06_LLnumeric10 unique values
0 missing
SM14_EA.ed.numeric19 unique values
0 missing
SM15_EA.ed.numeric19 unique values
0 missing
SpDiam_EA.ed.numeric15 unique values
0 missing
SpMax_AEA.ed.numeric10 unique values
0 missing
SpMax_EAnumeric13 unique values
0 missing
SpMax_EA.ed.numeric13 unique values
0 missing
P_VSA_e_3numeric9 unique values
0 missing
CATS2D_04_NLnumeric4 unique values
0 missing
SpMax8_Bh.s.numeric60 unique values
0 missing
CATS2D_05_DLnumeric12 unique values
0 missing
GATS3inumeric63 unique values
0 missing
SpDiam_EAnumeric34 unique values
0 missing
P_VSA_v_2numeric20 unique values
0 missing
MATS4pnumeric58 unique values
0 missing
MATS2snumeric56 unique values
0 missing
P_VSA_LogP_5numeric27 unique values
0 missing
nPyridinesnumeric2 unique values
0 missing
GATS3vnumeric61 unique values
0 missing
N.numeric22 unique values
0 missing
nNnumeric3 unique values
0 missing
SM07_AEA.ed.numeric52 unique values
0 missing
CIC3numeric64 unique values
0 missing
P_VSA_i_4numeric12 unique values
0 missing
ATSC3snumeric66 unique values
0 missing
GATS2enumeric55 unique values
0 missing
SM04_EA.ed.numeric56 unique values
0 missing
SM08_EAnumeric51 unique values
0 missing
SM06_AEA.ed.numeric54 unique values
0 missing
MATS2enumeric56 unique values
0 missing
SM10_EA.ri.numeric54 unique values
0 missing
MATS1mnumeric49 unique values
0 missing
SIC2numeric59 unique values
0 missing
BIC2numeric60 unique values
0 missing
PW3numeric44 unique values
0 missing
ATSC2enumeric54 unique values
0 missing
nHetnumeric4 unique values
0 missing
GATS2snumeric57 unique values
0 missing
GATS3mnumeric61 unique values
0 missing
IC1numeric62 unique values
0 missing
Eta_beta_Anumeric56 unique values
0 missing
SM07_EA.ed.numeric35 unique values
0 missing
SM12_EAnumeric41 unique values
0 missing
SM13_EAnumeric38 unique values
0 missing
SM14_AEA.ed.numeric32 unique values
0 missing
SM14_EAnumeric39 unique values
0 missing
SM15_AEA.ed.numeric28 unique values
0 missing
SM15_EAnumeric36 unique values
0 missing
MATS2inumeric62 unique values
0 missing
AACnumeric53 unique values
0 missing
IC0numeric53 unique values
0 missing
Eta_FL_Anumeric53 unique values
0 missing
SM12_AEA.ed.numeric30 unique values
0 missing
SM13_AEA.ed.numeric31 unique values
0 missing
SM08_AEA.ed.numeric48 unique values
0 missing
SM09_AEA.ed.numeric43 unique values
0 missing
ALOGPnumeric62 unique values
0 missing
MATS5inumeric65 unique values
0 missing
ATSC1snumeric64 unique values
0 missing
IC3numeric63 unique values
0 missing
SM09_EAnumeric38 unique values
0 missing
MATS1vnumeric46 unique values
0 missing
SM09_EA.ri.numeric47 unique values
0 missing
SM10_AEA.ed.numeric36 unique values
0 missing
SM11_EA.ri.numeric46 unique values
0 missing
BLTA96numeric51 unique values
0 missing
BLTD48numeric50 unique values
0 missing
BLTF96numeric52 unique values
0 missing
MLOGPnumeric54 unique values
0 missing
GATS5inumeric65 unique values
0 missing
GATS5pnumeric61 unique values
0 missing
ATSC1enumeric57 unique values
0 missing
SM06_EA.ed.numeric38 unique values
0 missing
SM05_EA.ed.numeric35 unique values
0 missing
SM10_EAnumeric48 unique values
0 missing
SM11_AEA.ed.numeric34 unique values
0 missing
SM11_EAnumeric40 unique values
0 missing
AECCnumeric53 unique values
0 missing
ALOGP2numeric62 unique values
0 missing
AMRnumeric64 unique values
0 missing
AMWnumeric58 unique values
0 missing
ARRnumeric20 unique values
0 missing
ATS1enumeric58 unique values
0 missing
ATS1inumeric59 unique values
0 missing
ATS1mnumeric56 unique values
0 missing
ATS1pnumeric58 unique values
0 missing
ATS1snumeric61 unique values
0 missing
ATS1vnumeric59 unique values
0 missing
ATS2enumeric58 unique values
0 missing
ATS2inumeric62 unique values
0 missing
ATS2mnumeric59 unique values
0 missing
ATS2pnumeric61 unique values
0 missing
ATS2snumeric59 unique values
0 missing
ATS2vnumeric58 unique values
0 missing
ATS3enumeric61 unique values
0 missing
ATS3inumeric62 unique values
0 missing
ATS3mnumeric63 unique values
0 missing
ATS3pnumeric61 unique values
0 missing
ATS3snumeric64 unique values
0 missing
ATS3vnumeric65 unique values
0 missing
ATS4enumeric65 unique values
0 missing
ATS4inumeric62 unique values
0 missing
ATS4mnumeric65 unique values
0 missing
ATS4pnumeric63 unique values
0 missing
ATS4snumeric64 unique values
0 missing
ATS4vnumeric65 unique values
0 missing
ATS5enumeric64 unique values
0 missing
ATS5inumeric62 unique values
0 missing
ATS5mnumeric65 unique values
0 missing
ATS5pnumeric66 unique values
0 missing
ATS5snumeric61 unique values
0 missing
ATS5vnumeric64 unique values
0 missing
ATS6enumeric64 unique values
0 missing
ATS6inumeric64 unique values
0 missing
ATS6mnumeric64 unique values
0 missing
ATS6pnumeric65 unique values
0 missing
ATS6snumeric65 unique values
0 missing
ATS6vnumeric64 unique values
0 missing
ATS7enumeric64 unique values
0 missing
ATS7inumeric66 unique values
0 missing
ATS7mnumeric64 unique values
0 missing
ATS7pnumeric65 unique values
0 missing
ATS7snumeric64 unique values
0 missing
ATS7vnumeric65 unique values
0 missing
ATS8enumeric60 unique values
0 missing
ATS8inumeric58 unique values
0 missing
ATS8mnumeric60 unique values
0 missing
ATS8pnumeric60 unique values
0 missing
ATS8snumeric60 unique values
0 missing
ATS8vnumeric59 unique values
0 missing
ATSC1inumeric59 unique values
0 missing
ATSC1mnumeric58 unique values
0 missing
ATSC1pnumeric60 unique values
0 missing
ATSC1vnumeric60 unique values
0 missing
ATSC2inumeric61 unique values
0 missing
ATSC2mnumeric62 unique values
0 missing
ATSC2pnumeric62 unique values
0 missing
ATSC2snumeric65 unique values
0 missing
ATSC2vnumeric63 unique values
0 missing
ATSC3enumeric65 unique values
0 missing
ATSC3inumeric64 unique values
0 missing
ATSC3mnumeric66 unique values
0 missing
ATSC3pnumeric65 unique values
0 missing
ATSC3vnumeric66 unique values
0 missing
ATSC4inumeric64 unique values
0 missing
ATSC4mnumeric66 unique values
0 missing
ATSC4pnumeric66 unique values
0 missing
ATSC4snumeric66 unique values
0 missing
ATSC4vnumeric66 unique values
0 missing
ATSC5enumeric63 unique values
0 missing
ATSC5inumeric66 unique values
0 missing
ATSC5mnumeric66 unique values
0 missing
ATSC5pnumeric65 unique values
0 missing
ATSC5snumeric66 unique values
0 missing
ATSC5vnumeric66 unique values
0 missing
ATSC6enumeric65 unique values
0 missing
ATSC6inumeric64 unique values
0 missing
ATSC6mnumeric66 unique values
0 missing
ATSC6pnumeric66 unique values
0 missing
ATSC6snumeric66 unique values
0 missing
ATSC6vnumeric66 unique values
0 missing
ATSC7enumeric65 unique values
0 missing
ATSC7inumeric65 unique values
0 missing
ATSC7mnumeric66 unique values
0 missing
ATSC7pnumeric65 unique values
0 missing
ATSC7snumeric66 unique values
0 missing
ATSC7vnumeric65 unique values
0 missing
ATSC8enumeric60 unique values
0 missing
ATSC8inumeric60 unique values
0 missing
ATSC8mnumeric61 unique values
0 missing
ATSC8pnumeric61 unique values
0 missing
ATSC8snumeric61 unique values
0 missing
ATSC8vnumeric61 unique values
0 missing
BACnumeric31 unique values
0 missing
BBInumeric24 unique values
0 missing
BIC0numeric50 unique values
0 missing
BIC1numeric55 unique values
0 missing
BIC3numeric50 unique values
0 missing
BIC4numeric52 unique values
0 missing
BIC5numeric54 unique values
0 missing
BIDnumeric44 unique values
0 missing
BLInumeric60 unique values
0 missing
C.numeric45 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric13 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
C.010numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.014numeric2 unique values
0 missing
C.024numeric10 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric3 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric15 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
66
Number of instances (rows) of the dataset.
NumberOfFeatures
301
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
300
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
4.56
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.17
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
0.92
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.27
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.44
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
0.15
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.96
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
66
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-10.32
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
308.49
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
2.41
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
99.67
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.3
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-8.12
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.33
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.12
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
1.21
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
52.02
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.91
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.36
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
0.54
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
6.01
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
12.62
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.38
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.14
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.21
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-CHEMBL3693
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3693
0 runs - estimation_procedure: 50 times Clustering
Define a new task