Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3997 (TID: 11406), and it has 44 rows and 292 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.

294 features

pXC50 (target)numeric32 unique values
0 missing
molecule_id (row identifier)nominal44 unique values
0 missing
Chi0_EA.ri.numeric40 unique values
0 missing
MATS2vnumeric34 unique values
0 missing
Chi1_AEA.bo.numeric29 unique values
0 missing
GATS2enumeric35 unique values
0 missing
Chi1_AEA.dm.numeric29 unique values
0 missing
CATS2D_06_AAnumeric6 unique values
0 missing
Chi1_AEA.ed.numeric29 unique values
0 missing
GATS1inumeric36 unique values
0 missing
Chi1_AEA.ri.numeric29 unique values
0 missing
MATS1inumeric36 unique values
0 missing
Chi1_EAnumeric29 unique values
0 missing
MATS1vnumeric34 unique values
0 missing
Chi1_EA.bo.numeric35 unique values
0 missing
C.005numeric5 unique values
0 missing
Chi1_EA.dm.numeric40 unique values
0 missing
Eta_betaS_Anumeric16 unique values
0 missing
Chi1_EA.ed.numeric33 unique values
0 missing
nArORnumeric5 unique values
0 missing
Chi1_EA.ri.numeric42 unique values
0 missing
NssOnumeric6 unique values
0 missing
CIC0numeric34 unique values
0 missing
O.060numeric6 unique values
0 missing
CIC1numeric31 unique values
0 missing
SssOnumeric18 unique values
0 missing
CIC2numeric34 unique values
0 missing
PCRnumeric29 unique values
0 missing
CIC3numeric36 unique values
0 missing
GATS2vnumeric34 unique values
0 missing
CIC4numeric33 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CIC5numeric28 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CIDnumeric25 unique values
0 missing
GATS2pnumeric36 unique values
0 missing
Cl.089numeric3 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
CMC.50numeric2 unique values
0 missing
GATS4inumeric35 unique values
0 missing
CMC.80numeric2 unique values
0 missing
MATS2enumeric35 unique values
0 missing
CSInumeric33 unique values
0 missing
MATS4vnumeric38 unique values
0 missing
DBInumeric18 unique values
0 missing
nArOHnumeric6 unique values
0 missing
D.Dtr05numeric4 unique values
0 missing
NsOHnumeric6 unique values
0 missing
D.Dtr06numeric33 unique values
0 missing
O.057numeric6 unique values
0 missing
D.Dtr09numeric4 unique values
0 missing
SAdonnumeric12 unique values
0 missing
D.Dtr10numeric32 unique values
0 missing
GATS1pnumeric36 unique values
0 missing
DECCnumeric32 unique values
0 missing
MATS6snumeric43 unique values
0 missing
DELSnumeric44 unique values
0 missing
SsOHnumeric44 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
GATS3vnumeric36 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
MATS2pnumeric33 unique values
0 missing
DLS_01numeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
DLS_02numeric3 unique values
0 missing
LOCnumeric21 unique values
0 missing
DLS_03numeric2 unique values
0 missing
RBFnumeric21 unique values
0 missing
DLS_04numeric5 unique values
0 missing
X1Anumeric15 unique values
0 missing
DLS_05numeric2 unique values
0 missing
GATS7enumeric43 unique values
0 missing
DLS_06numeric3 unique values
0 missing
MATS1pnumeric35 unique values
0 missing
DLS_07numeric2 unique values
0 missing
AACnumeric34 unique values
0 missing
AECCnumeric33 unique values
0 missing
ALOGPnumeric38 unique values
0 missing
ALOGP2numeric38 unique values
0 missing
AMRnumeric38 unique values
0 missing
AMWnumeric36 unique values
0 missing
ARRnumeric15 unique values
0 missing
ATS1enumeric36 unique values
0 missing
ATS1inumeric35 unique values
0 missing
ATS1mnumeric35 unique values
0 missing
ATS1pnumeric34 unique values
0 missing
ATS1snumeric37 unique values
0 missing
ATS1vnumeric35 unique values
0 missing
ATS2enumeric37 unique values
0 missing
ATS2inumeric36 unique values
0 missing
ATS2mnumeric36 unique values
0 missing
ATS2pnumeric35 unique values
0 missing
ATS2snumeric40 unique values
0 missing
ATS2vnumeric37 unique values
0 missing
ATS3enumeric38 unique values
0 missing
ATS3inumeric36 unique values
0 missing
ATS3mnumeric37 unique values
0 missing
ATS3pnumeric40 unique values
0 missing
ATS3snumeric41 unique values
0 missing
ATS3vnumeric40 unique values
0 missing
ATS4enumeric40 unique values
0 missing
ATS4inumeric38 unique values
0 missing
ATS4mnumeric42 unique values
0 missing
ATS4pnumeric42 unique values
0 missing
ATS4snumeric44 unique values
0 missing
ATS4vnumeric43 unique values
0 missing
ATS5enumeric42 unique values
0 missing
ATS5inumeric40 unique values
0 missing
ATS5mnumeric43 unique values
0 missing
ATS5pnumeric42 unique values
0 missing
ATS5snumeric43 unique values
0 missing
ATS5vnumeric42 unique values
0 missing
ATS6enumeric44 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6mnumeric42 unique values
0 missing
ATS6pnumeric41 unique values
0 missing
ATS6snumeric41 unique values
0 missing
ATS6vnumeric43 unique values
0 missing
ATS7enumeric42 unique values
0 missing
ATS7inumeric41 unique values
0 missing
ATS7mnumeric42 unique values
0 missing
ATS7pnumeric42 unique values
0 missing
ATS7snumeric42 unique values
0 missing
ATS7vnumeric43 unique values
0 missing
ATS8enumeric43 unique values
0 missing
ATS8inumeric39 unique values
0 missing
ATS8mnumeric41 unique values
0 missing
ATS8pnumeric44 unique values
0 missing
ATS8snumeric38 unique values
0 missing
ATS8vnumeric43 unique values
0 missing
ATSC1enumeric37 unique values
0 missing
ATSC1inumeric36 unique values
0 missing
ATSC1mnumeric37 unique values
0 missing
ATSC1pnumeric36 unique values
0 missing
ATSC1snumeric39 unique values
0 missing
ATSC1vnumeric35 unique values
0 missing
ATSC2enumeric33 unique values
0 missing
ATSC2inumeric36 unique values
0 missing
ATSC2mnumeric37 unique values
0 missing
ATSC2pnumeric37 unique values
0 missing
ATSC2snumeric43 unique values
0 missing
ATSC2vnumeric36 unique values
0 missing
ATSC3enumeric41 unique values
0 missing
ATSC3inumeric39 unique values
0 missing
ATSC3mnumeric41 unique values
0 missing
ATSC3pnumeric41 unique values
0 missing
ATSC3snumeric44 unique values
0 missing
ATSC3vnumeric41 unique values
0 missing
ATSC4enumeric39 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
ATSC4mnumeric43 unique values
0 missing
ATSC4pnumeric43 unique values
0 missing
ATSC4snumeric44 unique values
0 missing
ATSC4vnumeric43 unique values
0 missing
ATSC5enumeric43 unique values
0 missing
ATSC5inumeric43 unique values
0 missing
ATSC5mnumeric44 unique values
0 missing
ATSC5pnumeric43 unique values
0 missing
ATSC5snumeric44 unique values
0 missing
ATSC5vnumeric44 unique values
0 missing
ATSC6enumeric41 unique values
0 missing
ATSC6inumeric43 unique values
0 missing
ATSC6mnumeric44 unique values
0 missing
ATSC6pnumeric44 unique values
0 missing
ATSC6snumeric44 unique values
0 missing
ATSC6vnumeric44 unique values
0 missing
ATSC7enumeric43 unique values
0 missing
ATSC7inumeric42 unique values
0 missing
ATSC7mnumeric44 unique values
0 missing
ATSC7pnumeric43 unique values
0 missing
ATSC7snumeric44 unique values
0 missing
ATSC7vnumeric44 unique values
0 missing
ATSC8enumeric41 unique values
0 missing
ATSC8inumeric43 unique values
0 missing
ATSC8mnumeric44 unique values
0 missing
ATSC8pnumeric44 unique values
0 missing
ATSC8snumeric44 unique values
0 missing
ATSC8vnumeric42 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric30 unique values
0 missing
BIC1numeric30 unique values
0 missing
BIC2numeric32 unique values
0 missing
BIC3numeric34 unique values
0 missing
BIC4numeric29 unique values
0 missing
BIC5numeric28 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric30 unique values
0 missing
BLTA96numeric33 unique values
0 missing
BLTD48numeric33 unique values
0 missing
BLTF96numeric33 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric21 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric6 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 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_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric10 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric11 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_04_NLnumeric4 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DLnumeric8 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_LLnumeric13 unique values
0 missing
CATS2D_06_NLnumeric4 unique values
0 missing
CATS2D_06_PNnumeric2 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric3 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DLnumeric8 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric9 unique values
0 missing
CATS2D_08_ANnumeric3 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric8 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric8 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_DAnumeric4 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric8 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric7 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
CATS2D_09_PNnumeric2 unique values
0 missing
CENTnumeric31 unique values
0 missing
Chi0_AEA.bo.numeric28 unique values
0 missing
Chi0_AEA.dm.numeric28 unique values
0 missing
Chi0_AEA.ed.numeric28 unique values
0 missing
Chi0_AEA.ri.numeric28 unique values
0 missing
Chi0_EAnumeric28 unique values
0 missing
Chi0_EA.bo.numeric32 unique values
0 missing
Chi0_EA.dm.numeric38 unique values
0 missing
Chi0_EA.ed.numeric33 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
44
Number of instances (rows) of the dataset.
NumberOfFeatures
294
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
293
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
44
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.84
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
3.94
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
1211.59
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.
Quartile3MeansOfNumericAtts
6.01
Third quartile of means 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
99.66
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.63
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.34
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1.59
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
6.63
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.
Quartile3StdDevOfNumericAtts
1.81
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
466.88
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.12
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.65
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
3.79
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
15.48
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.15
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.13
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
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
6.68
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.5
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
0.95
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.84
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
5.06
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
0.87
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.41
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.94
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3997
0 runs - estimation_procedure: 50 times Clustering
Define a new task