Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825

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: CHEMBL4825 (TID: 12077), and it has 53 rows and 235 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.

237 features

pXC50 (target)numeric47 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
AACnumeric27 unique values
0 missing
AECCnumeric30 unique values
0 missing
ALOGPnumeric38 unique values
0 missing
ALOGP2numeric38 unique values
0 missing
AMRnumeric38 unique values
0 missing
AMWnumeric34 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric33 unique values
0 missing
ATS1inumeric33 unique values
0 missing
ATS1mnumeric32 unique values
0 missing
ATS1pnumeric33 unique values
0 missing
ATS1snumeric40 unique values
0 missing
ATS1vnumeric32 unique values
0 missing
ATS2enumeric34 unique values
0 missing
ATS2inumeric34 unique values
0 missing
ATS2mnumeric34 unique values
0 missing
ATS2pnumeric35 unique values
0 missing
ATS2snumeric44 unique values
0 missing
ATS2vnumeric38 unique values
0 missing
ATS3enumeric39 unique values
0 missing
ATS3inumeric40 unique values
0 missing
ATS3mnumeric40 unique values
0 missing
ATS3pnumeric38 unique values
0 missing
ATS3snumeric46 unique values
0 missing
ATS3vnumeric39 unique values
0 missing
ATS4enumeric44 unique values
0 missing
ATS4inumeric39 unique values
0 missing
ATS4mnumeric45 unique values
0 missing
ATS4pnumeric43 unique values
0 missing
ATS4snumeric44 unique values
0 missing
ATS4vnumeric45 unique values
0 missing
ATS5enumeric45 unique values
0 missing
ATS5inumeric43 unique values
0 missing
ATS5mnumeric42 unique values
0 missing
ATS5pnumeric46 unique values
0 missing
ATS5snumeric49 unique values
0 missing
ATS5vnumeric48 unique values
0 missing
ATS6enumeric45 unique values
0 missing
ATS6inumeric43 unique values
0 missing
ATS6mnumeric44 unique values
0 missing
ATS6pnumeric45 unique values
0 missing
ATS6snumeric52 unique values
0 missing
ATS6vnumeric44 unique values
0 missing
ATS7enumeric46 unique values
0 missing
ATS7inumeric43 unique values
0 missing
ATS7mnumeric50 unique values
0 missing
ATS7pnumeric48 unique values
0 missing
ATS7snumeric52 unique values
0 missing
ATS7vnumeric48 unique values
0 missing
ATS8enumeric47 unique values
0 missing
ATS8inumeric46 unique values
0 missing
ATS8mnumeric50 unique values
0 missing
ATS8pnumeric48 unique values
0 missing
ATS8snumeric50 unique values
0 missing
ATS8vnumeric46 unique values
0 missing
ATSC1enumeric29 unique values
0 missing
ATSC1inumeric34 unique values
0 missing
ATSC1mnumeric34 unique values
0 missing
ATSC1pnumeric34 unique values
0 missing
ATSC1snumeric41 unique values
0 missing
ATSC1vnumeric34 unique values
0 missing
ATSC2enumeric35 unique values
0 missing
ATSC2inumeric37 unique values
0 missing
ATSC2mnumeric38 unique values
0 missing
ATSC2pnumeric38 unique values
0 missing
ATSC2snumeric47 unique values
0 missing
ATSC2vnumeric38 unique values
0 missing
ATSC3enumeric38 unique values
0 missing
ATSC3inumeric41 unique values
0 missing
ATSC3mnumeric43 unique values
0 missing
ATSC3pnumeric43 unique values
0 missing
ATSC3snumeric47 unique values
0 missing
ATSC3vnumeric43 unique values
0 missing
ATSC4enumeric41 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
ATSC4mnumeric47 unique values
0 missing
ATSC4pnumeric47 unique values
0 missing
ATSC4snumeric46 unique values
0 missing
ATSC4vnumeric46 unique values
0 missing
ATSC5enumeric47 unique values
0 missing
ATSC5inumeric48 unique values
0 missing
ATSC5mnumeric49 unique values
0 missing
ATSC5pnumeric49 unique values
0 missing
ATSC5snumeric52 unique values
0 missing
ATSC5vnumeric49 unique values
0 missing
ATSC6enumeric43 unique values
0 missing
ATSC6inumeric43 unique values
0 missing
ATSC6mnumeric48 unique values
0 missing
ATSC6pnumeric47 unique values
0 missing
ATSC6snumeric53 unique values
0 missing
ATSC6vnumeric48 unique values
0 missing
ATSC7enumeric44 unique values
0 missing
ATSC7inumeric49 unique values
0 missing
ATSC7mnumeric52 unique values
0 missing
ATSC7pnumeric52 unique values
0 missing
ATSC7snumeric52 unique values
0 missing
ATSC7vnumeric50 unique values
0 missing
ATSC8enumeric48 unique values
0 missing
ATSC8inumeric50 unique values
0 missing
ATSC8mnumeric51 unique values
0 missing
ATSC8pnumeric52 unique values
0 missing
ATSC8snumeric51 unique values
0 missing
ATSC8vnumeric52 unique values
0 missing
BACnumeric12 unique values
0 missing
BBInumeric13 unique values
0 missing
BIC0numeric21 unique values
0 missing
BIC1numeric31 unique values
0 missing
BIC2numeric34 unique values
0 missing
BIC3numeric28 unique values
0 missing
BIC4numeric21 unique values
0 missing
BIC5numeric20 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric34 unique values
0 missing
BLTA96numeric27 unique values
0 missing
BLTD48numeric27 unique values
0 missing
BLTF96numeric26 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric4 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric4 unique values
0 missing
C.028numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric4 unique values
0 missing
C.035numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
C.043numeric2 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_AAnumeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric8 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_ALnumeric9 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric11 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric12 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric6 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_LLnumeric12 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric13 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric9 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric11 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric10 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric33 unique values
0 missing
Chi0_AEA.bo.numeric22 unique values
0 missing
Chi0_AEA.dm.numeric22 unique values
0 missing
Chi0_AEA.ed.numeric22 unique values
0 missing
Chi0_AEA.ri.numeric22 unique values
0 missing
Chi0_EAnumeric22 unique values
0 missing
Chi0_EA.bo.numeric25 unique values
0 missing
Chi0_EA.dm.numeric29 unique values
0 missing
Chi0_EA.ed.numeric28 unique values
0 missing
Chi0_EA.ri.numeric43 unique values
0 missing
Chi1_AEA.bo.numeric27 unique values
0 missing
Chi1_AEA.dm.numeric27 unique values
0 missing
Chi1_AEA.ed.numeric27 unique values
0 missing
Chi1_AEA.ri.numeric27 unique values
0 missing
Chi1_EAnumeric27 unique values
0 missing
Chi1_EA.bo.numeric29 unique values
0 missing
Chi1_EA.dm.numeric30 unique values
0 missing
Chi1_EA.ed.numeric28 unique values
0 missing
Chi1_EA.ri.numeric46 unique values
0 missing
CIC0numeric28 unique values
0 missing
CIC1numeric32 unique values
0 missing
CIC2numeric37 unique values
0 missing
CIC3numeric35 unique values
0 missing
CIC4numeric23 unique values
0 missing
CIC5numeric20 unique values
0 missing
CIDnumeric18 unique values
0 missing
Cl.089numeric3 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric29 unique values
0 missing
DBInumeric14 unique values
0 missing
D.Dtr05numeric27 unique values
0 missing
D.Dtr06numeric32 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
DECCnumeric30 unique values
0 missing
DELSnumeric53 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
53
Number of instances (rows) of the dataset.
NumberOfFeatures
237
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
236
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
7.28
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.61
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
320.01
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.45
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.6
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
0.19
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
10.44
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
13.77
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.93
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.15
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
3.33
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.47
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
2.21
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.82
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
3.51
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
1.61
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.95
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
53
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-5.32
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
1010.09
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
8.44
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
99.58
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.98
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.99
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.42
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-CHEMBL4825
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4825
0 runs - estimation_procedure: 50 times Clustering
Define a new task