Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL5095 (TID: 101069), and it has 73 rows and 194 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.

196 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal73 unique values
0 missing
ATSC6vnumeric73 unique values
0 missing
SpMin7_Bh.i.numeric63 unique values
0 missing
ATSC7mnumeric73 unique values
0 missing
AACnumeric68 unique values
0 missing
AECCnumeric73 unique values
0 missing
ALOGPnumeric73 unique values
0 missing
ALOGP2numeric73 unique values
0 missing
AMRnumeric73 unique values
0 missing
AMWnumeric69 unique values
0 missing
ARRnumeric60 unique values
0 missing
ATS1enumeric70 unique values
0 missing
ATS1inumeric69 unique values
0 missing
ATS1mnumeric70 unique values
0 missing
ATS1pnumeric68 unique values
0 missing
ATS1snumeric68 unique values
0 missing
ATS1vnumeric67 unique values
0 missing
ATS2enumeric69 unique values
0 missing
ATS2inumeric71 unique values
0 missing
ATS2mnumeric71 unique values
0 missing
ATS2pnumeric70 unique values
0 missing
ATS2snumeric73 unique values
0 missing
ATS2vnumeric72 unique values
0 missing
ATS3enumeric73 unique values
0 missing
ATS3inumeric70 unique values
0 missing
ATS3mnumeric70 unique values
0 missing
ATS3pnumeric70 unique values
0 missing
ATS3snumeric67 unique values
0 missing
ATS3vnumeric70 unique values
0 missing
ATS4enumeric71 unique values
0 missing
ATS4inumeric73 unique values
0 missing
ATS4mnumeric70 unique values
0 missing
ATS4pnumeric69 unique values
0 missing
ATS4snumeric72 unique values
0 missing
ATS4vnumeric72 unique values
0 missing
ATS5enumeric71 unique values
0 missing
ATS5inumeric72 unique values
0 missing
ATS5mnumeric71 unique values
0 missing
ATS5pnumeric72 unique values
0 missing
ATS5snumeric72 unique values
0 missing
ATS5vnumeric72 unique values
0 missing
ATS6enumeric69 unique values
0 missing
ATS6inumeric71 unique values
0 missing
ATS6mnumeric70 unique values
0 missing
ATS6pnumeric72 unique values
0 missing
ATS6snumeric72 unique values
0 missing
ATS6vnumeric71 unique values
0 missing
ATS7enumeric72 unique values
0 missing
ATS7inumeric72 unique values
0 missing
ATS7mnumeric72 unique values
0 missing
ATS7pnumeric72 unique values
0 missing
ATS7snumeric71 unique values
0 missing
ATS7vnumeric72 unique values
0 missing
ATS8enumeric70 unique values
0 missing
ATS8inumeric72 unique values
0 missing
ATS8mnumeric72 unique values
0 missing
ATS8pnumeric72 unique values
0 missing
ATS8snumeric73 unique values
0 missing
ATS8vnumeric71 unique values
0 missing
ATSC1enumeric66 unique values
0 missing
ATSC1inumeric69 unique values
0 missing
ATSC1mnumeric71 unique values
0 missing
ATSC1pnumeric72 unique values
0 missing
ATSC1snumeric73 unique values
0 missing
ATSC1vnumeric72 unique values
0 missing
ATSC2enumeric66 unique values
0 missing
ATSC2inumeric70 unique values
0 missing
ATSC2mnumeric72 unique values
0 missing
ATSC2pnumeric72 unique values
0 missing
ATSC2snumeric73 unique values
0 missing
ATSC2vnumeric73 unique values
0 missing
ATSC3enumeric71 unique values
0 missing
ATSC3inumeric72 unique values
0 missing
ATSC3mnumeric73 unique values
0 missing
ATSC3pnumeric73 unique values
0 missing
ATSC3snumeric73 unique values
0 missing
ATSC3vnumeric72 unique values
0 missing
ATSC4enumeric68 unique values
0 missing
ATSC4inumeric71 unique values
0 missing
ATSC4mnumeric73 unique values
0 missing
ATSC4pnumeric73 unique values
0 missing
ATSC4snumeric73 unique values
0 missing
ATSC4vnumeric73 unique values
0 missing
ATSC5enumeric72 unique values
0 missing
ATSC5inumeric72 unique values
0 missing
ATSC5mnumeric73 unique values
0 missing
ATSC5pnumeric73 unique values
0 missing
ATSC5snumeric73 unique values
0 missing
ATSC5vnumeric73 unique values
0 missing
ATSC6enumeric72 unique values
0 missing
ATSC6inumeric71 unique values
0 missing
ATSC6mnumeric73 unique values
0 missing
ATSC6pnumeric73 unique values
0 missing
ATSC6snumeric73 unique values
0 missing
ATSC7enumeric71 unique values
0 missing
ATSC7inumeric72 unique values
0 missing
ATSC7pnumeric72 unique values
0 missing
ATSC7snumeric73 unique values
0 missing
ATSC7vnumeric73 unique values
0 missing
ATSC8enumeric72 unique values
0 missing
ATSC8inumeric70 unique values
0 missing
ATSC8mnumeric73 unique values
0 missing
ATSC8pnumeric73 unique values
0 missing
ATSC8snumeric73 unique values
0 missing
ATSC8vnumeric73 unique values
0 missing
BACnumeric33 unique values
0 missing
BBInumeric36 unique values
0 missing
BIC0numeric48 unique values
0 missing
BIC1numeric60 unique values
0 missing
BIC2numeric62 unique values
0 missing
BIC3numeric56 unique values
0 missing
BIC4numeric53 unique values
0 missing
BIC5numeric53 unique values
0 missing
BIDnumeric43 unique values
0 missing
BLInumeric61 unique values
0 missing
BLTA96numeric67 unique values
0 missing
BLTD48numeric64 unique values
0 missing
BLTF96numeric64 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric62 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric5 unique values
0 missing
C.006numeric9 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric3 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric4 unique values
0 missing
C.017numeric3 unique values
0 missing
C.019numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric3 unique values
0 missing
C.024numeric14 unique values
0 missing
C.025numeric8 unique values
0 missing
C.026numeric8 unique values
0 missing
C.027numeric4 unique values
0 missing
C.028numeric4 unique values
0 missing
C.029numeric4 unique values
0 missing
C.030numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric5 unique values
0 missing
C.035numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric2 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric4 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric16 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric6 unique values
0 missing
CATS2D_02_ALnumeric13 unique values
0 missing
CATS2D_02_APnumeric4 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric9 unique values
0 missing
CATS2D_02_LLnumeric17 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
CATS2D_03_ALnumeric14 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric9 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric17 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric6 unique values
0 missing
CATS2D_04_ALnumeric16 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_DPnumeric3 unique values
0 missing
CATS2D_04_LLnumeric17 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_04_PPnumeric2 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
CATS2D_05_ALnumeric17 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
73
Number of instances (rows) of the dataset.
NumberOfFeatures
196
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
195
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
2.68
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.33
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
1.43
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.65
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.08
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
0.69
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.09
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.4
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
73
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.06
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
123.72
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
3.35
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
99.49
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.01
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.12
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.51
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.54
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
1.77
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
48.24
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.36
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.92
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
0.27
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
5.62
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
7.72
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.25
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.78
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
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-CHEMBL5095
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5095
0 runs - estimation_procedure: 50 times Clustering
Define a new task