Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3720 (TID: 12028), and it has 47 rows and 231 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.

233 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal47 unique values
0 missing
MATS5mnumeric36 unique values
0 missing
AACnumeric32 unique values
0 missing
AECCnumeric33 unique values
0 missing
ALOGPnumeric38 unique values
0 missing
ALOGP2numeric38 unique values
0 missing
AMRnumeric38 unique values
0 missing
AMWnumeric33 unique values
0 missing
ARRnumeric22 unique values
0 missing
ATS1enumeric32 unique values
0 missing
ATS1inumeric32 unique values
0 missing
ATS1mnumeric32 unique values
0 missing
ATS1pnumeric31 unique values
0 missing
ATS1snumeric36 unique values
0 missing
ATS1vnumeric32 unique values
0 missing
ATS2enumeric35 unique values
0 missing
ATS2inumeric36 unique values
0 missing
ATS2mnumeric36 unique values
0 missing
ATS2pnumeric37 unique values
0 missing
ATS2snumeric36 unique values
0 missing
ATS2vnumeric37 unique values
0 missing
ATS3enumeric35 unique values
0 missing
ATS3inumeric36 unique values
0 missing
ATS3mnumeric36 unique values
0 missing
ATS3pnumeric38 unique values
0 missing
ATS3snumeric38 unique values
0 missing
ATS3vnumeric35 unique values
0 missing
ATS4enumeric37 unique values
0 missing
ATS4inumeric38 unique values
0 missing
ATS4mnumeric40 unique values
0 missing
ATS4pnumeric39 unique values
0 missing
ATS4snumeric35 unique values
0 missing
ATS4vnumeric38 unique values
0 missing
ATS5enumeric38 unique values
0 missing
ATS5inumeric37 unique values
0 missing
ATS5mnumeric40 unique values
0 missing
ATS5pnumeric38 unique values
0 missing
ATS5snumeric38 unique values
0 missing
ATS5vnumeric39 unique values
0 missing
ATS6enumeric39 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6mnumeric39 unique values
0 missing
ATS6pnumeric39 unique values
0 missing
ATS6snumeric39 unique values
0 missing
ATS6vnumeric40 unique values
0 missing
ATS7enumeric39 unique values
0 missing
ATS7inumeric39 unique values
0 missing
ATS7mnumeric38 unique values
0 missing
ATS7pnumeric39 unique values
0 missing
ATS7snumeric37 unique values
0 missing
ATS7vnumeric37 unique values
0 missing
ATS8enumeric36 unique values
0 missing
ATS8inumeric36 unique values
0 missing
ATS8mnumeric36 unique values
0 missing
ATS8pnumeric37 unique values
0 missing
ATS8snumeric37 unique values
0 missing
ATS8vnumeric38 unique values
0 missing
ATSC1enumeric32 unique values
0 missing
ATSC1inumeric32 unique values
0 missing
ATSC1mnumeric33 unique values
0 missing
ATSC1pnumeric33 unique values
0 missing
ATSC1snumeric39 unique values
0 missing
ATSC1vnumeric33 unique values
0 missing
ATSC2enumeric32 unique values
0 missing
ATSC2inumeric34 unique values
0 missing
ATSC2mnumeric37 unique values
0 missing
ATSC2pnumeric36 unique values
0 missing
ATSC2snumeric39 unique values
0 missing
ATSC2vnumeric36 unique values
0 missing
ATSC3enumeric39 unique values
0 missing
ATSC3inumeric38 unique values
0 missing
ATSC3mnumeric39 unique values
0 missing
ATSC3pnumeric38 unique values
0 missing
ATSC3snumeric39 unique values
0 missing
ATSC3vnumeric38 unique values
0 missing
ATSC4enumeric40 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
ATSC4mnumeric39 unique values
0 missing
ATSC4pnumeric40 unique values
0 missing
ATSC4snumeric40 unique values
0 missing
ATSC4vnumeric40 unique values
0 missing
ATSC5enumeric39 unique values
0 missing
ATSC5inumeric38 unique values
0 missing
ATSC5mnumeric40 unique values
0 missing
ATSC5pnumeric40 unique values
0 missing
ATSC5snumeric40 unique values
0 missing
ATSC5vnumeric40 unique values
0 missing
ATSC6enumeric36 unique values
0 missing
ATSC6inumeric40 unique values
0 missing
ATSC6mnumeric40 unique values
0 missing
ATSC6pnumeric40 unique values
0 missing
ATSC6snumeric40 unique values
0 missing
ATSC6vnumeric40 unique values
0 missing
ATSC7enumeric39 unique values
0 missing
ATSC7inumeric39 unique values
0 missing
ATSC7mnumeric39 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7snumeric39 unique values
0 missing
ATSC7vnumeric39 unique values
0 missing
ATSC8enumeric37 unique values
0 missing
ATSC8inumeric38 unique values
0 missing
ATSC8mnumeric38 unique values
0 missing
ATSC8pnumeric38 unique values
0 missing
ATSC8snumeric39 unique values
0 missing
ATSC8vnumeric38 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric30 unique values
0 missing
BIC1numeric32 unique values
0 missing
BIC2numeric36 unique values
0 missing
BIC3numeric32 unique values
0 missing
BIC4numeric29 unique values
0 missing
BIC5numeric27 unique values
0 missing
BIDnumeric16 unique values
0 missing
BLInumeric34 unique values
0 missing
BLTA96numeric31 unique values
0 missing
BLTD48numeric30 unique values
0 missing
BLTF96numeric31 unique values
0 missing
C.numeric26 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric9 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.024numeric11 unique values
0 missing
C.025numeric6 unique values
0 missing
C.026numeric7 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.040numeric4 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric16 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
CATS2D_02_LLnumeric20 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_DNnumeric4 unique values
0 missing
CATS2D_03_LLnumeric21 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_NNnumeric3 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric9 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_DNnumeric4 unique values
0 missing
CATS2D_04_LLnumeric19 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric13 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
CATS2D_05_DDnumeric4 unique values
0 missing
CATS2D_05_DLnumeric9 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
CATS2D_05_LLnumeric19 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric9 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_LLnumeric18 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
CATS2D_07_LLnumeric17 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_LLnumeric16 unique values
0 missing
CATS2D_08_NLnumeric3 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric7 unique values
0 missing
CATS2D_09_LLnumeric14 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CENTnumeric34 unique values
0 missing
Chi0_AEA.bo.numeric30 unique values
0 missing
Chi0_AEA.dm.numeric30 unique values
0 missing
Chi0_AEA.ed.numeric30 unique values
0 missing
Chi0_AEA.ri.numeric30 unique values
0 missing
Chi0_EAnumeric30 unique values
0 missing
Chi0_EA.bo.numeric35 unique values
0 missing
Chi0_EA.dm.numeric34 unique values
0 missing
Chi0_EA.ed.numeric35 unique values
0 missing
Chi0_EA.ri.numeric38 unique values
0 missing
Chi1_AEA.bo.numeric32 unique values
0 missing
Chi1_AEA.dm.numeric32 unique values
0 missing
Chi1_AEA.ed.numeric32 unique values
0 missing
Chi1_AEA.ri.numeric32 unique values
0 missing
Chi1_EAnumeric32 unique values
0 missing
Chi1_EA.bo.numeric36 unique values
0 missing
Chi1_EA.dm.numeric34 unique values
0 missing
Chi1_EA.ed.numeric35 unique values
0 missing
Chi1_EA.ri.numeric39 unique values
0 missing
CIC0numeric33 unique values
0 missing
CIC1numeric36 unique values
0 missing
CIC2numeric39 unique values
0 missing
CIC3numeric36 unique values
0 missing
CIC4numeric30 unique values
0 missing
CIC5numeric30 unique values
0 missing
CIDnumeric26 unique values
0 missing
Cl.089numeric5 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric31 unique values
0 missing
DBInumeric18 unique values
0 missing
D.Dtr05numeric13 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
47
Number of instances (rows) of the dataset.
NumberOfFeatures
233
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
232
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
0.93
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
6.5
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
20.45
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.53
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.29
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.21
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
2.61
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.96
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.3
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.88
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
6.04
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
-0.88
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.67
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
47
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.19
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
1401.7
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
7.75
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
99.57
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.87
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.83
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.43
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.86
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.79
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
482.55
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.72
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.58
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-CHEMBL3720
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3720
0 runs - estimation_procedure: 50 times Clustering
Define a new task