DEVELOPMENT... OpenML
Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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: CHEMBL4527 (TID: 30047), and it has 97 rows and 195 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.

197 features

pXC50 (target)numeric54 unique values
0 missing
molecule_id (row identifier)nominal97 unique values
0 missing
P_VSA_LogP_4numeric76 unique values
0 missing
AACnumeric84 unique values
0 missing
AECCnumeric94 unique values
0 missing
ALOGPnumeric92 unique values
0 missing
ALOGP2numeric93 unique values
0 missing
AMRnumeric93 unique values
0 missing
AMWnumeric88 unique values
0 missing
ARRnumeric67 unique values
0 missing
ATS1enumeric87 unique values
0 missing
ATS1inumeric87 unique values
0 missing
ATS1mnumeric86 unique values
0 missing
ATS1pnumeric87 unique values
0 missing
ATS1snumeric86 unique values
0 missing
ATS1vnumeric84 unique values
0 missing
ATS2enumeric83 unique values
0 missing
ATS2inumeric90 unique values
0 missing
ATS2mnumeric90 unique values
0 missing
ATS2pnumeric87 unique values
0 missing
ATS2snumeric93 unique values
0 missing
ATS2vnumeric91 unique values
0 missing
ATS3enumeric91 unique values
0 missing
ATS3inumeric87 unique values
0 missing
ATS3mnumeric91 unique values
0 missing
ATS3pnumeric90 unique values
0 missing
ATS3snumeric86 unique values
0 missing
ATS3vnumeric91 unique values
0 missing
ATS4enumeric92 unique values
0 missing
ATS4inumeric96 unique values
0 missing
ATS4mnumeric91 unique values
0 missing
ATS4pnumeric91 unique values
0 missing
ATS4snumeric94 unique values
0 missing
ATS4vnumeric93 unique values
0 missing
ATS5enumeric95 unique values
0 missing
ATS5inumeric95 unique values
0 missing
ATS5mnumeric94 unique values
0 missing
ATS5pnumeric93 unique values
0 missing
ATS5snumeric94 unique values
0 missing
ATS5vnumeric92 unique values
0 missing
ATS6enumeric92 unique values
0 missing
ATS6inumeric93 unique values
0 missing
ATS6mnumeric92 unique values
0 missing
ATS6pnumeric94 unique values
0 missing
ATS6snumeric91 unique values
0 missing
ATS6vnumeric91 unique values
0 missing
ATS7enumeric93 unique values
0 missing
ATS7inumeric91 unique values
0 missing
ATS7mnumeric95 unique values
0 missing
ATS7pnumeric91 unique values
0 missing
ATS7snumeric94 unique values
0 missing
ATS7vnumeric92 unique values
0 missing
ATS8enumeric94 unique values
0 missing
ATS8inumeric95 unique values
0 missing
ATS8mnumeric93 unique values
0 missing
ATS8pnumeric96 unique values
0 missing
ATS8snumeric93 unique values
0 missing
ATS8vnumeric94 unique values
0 missing
ATSC1enumeric76 unique values
0 missing
ATSC1inumeric88 unique values
0 missing
ATSC1mnumeric91 unique values
0 missing
ATSC1pnumeric92 unique values
0 missing
ATSC1snumeric94 unique values
0 missing
ATSC1vnumeric92 unique values
0 missing
ATSC2enumeric82 unique values
0 missing
ATSC2inumeric89 unique values
0 missing
ATSC2mnumeric92 unique values
0 missing
ATSC2pnumeric92 unique values
0 missing
ATSC2snumeric95 unique values
0 missing
ATSC2vnumeric93 unique values
0 missing
ATSC3enumeric93 unique values
0 missing
ATSC3inumeric91 unique values
0 missing
ATSC3mnumeric96 unique values
0 missing
ATSC3pnumeric96 unique values
0 missing
ATSC3snumeric97 unique values
0 missing
ATSC3vnumeric95 unique values
0 missing
ATSC4enumeric90 unique values
0 missing
ATSC4inumeric93 unique values
0 missing
ATSC4mnumeric97 unique values
0 missing
ATSC4pnumeric96 unique values
0 missing
ATSC4snumeric97 unique values
0 missing
ATSC4vnumeric97 unique values
0 missing
ATSC5enumeric92 unique values
0 missing
ATSC5inumeric96 unique values
0 missing
ATSC5mnumeric97 unique values
0 missing
ATSC5pnumeric97 unique values
0 missing
ATSC5snumeric97 unique values
0 missing
ATSC5vnumeric97 unique values
0 missing
ATSC6enumeric96 unique values
0 missing
ATSC6inumeric95 unique values
0 missing
ATSC6mnumeric97 unique values
0 missing
ATSC6pnumeric96 unique values
0 missing
ATSC6snumeric97 unique values
0 missing
ATSC6vnumeric96 unique values
0 missing
ATSC7enumeric94 unique values
0 missing
ATSC7inumeric95 unique values
0 missing
ATSC7mnumeric97 unique values
0 missing
ATSC7pnumeric96 unique values
0 missing
ATSC7snumeric97 unique values
0 missing
ATSC7vnumeric97 unique values
0 missing
ATSC8enumeric95 unique values
0 missing
ATSC8inumeric94 unique values
0 missing
ATSC8mnumeric97 unique values
0 missing
ATSC8pnumeric96 unique values
0 missing
ATSC8snumeric97 unique values
0 missing
ATSC8vnumeric97 unique values
0 missing
BACnumeric39 unique values
0 missing
BBInumeric36 unique values
0 missing
BIC0numeric58 unique values
0 missing
BIC1numeric70 unique values
0 missing
BIC2numeric74 unique values
0 missing
BIC3numeric68 unique values
0 missing
BIC4numeric61 unique values
0 missing
BIC5numeric61 unique values
0 missing
BIDnumeric47 unique values
0 missing
BLInumeric73 unique values
0 missing
BLTA96numeric83 unique values
0 missing
BLTD48numeric77 unique values
0 missing
BLTF96numeric78 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric70 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.007numeric2 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_APnumeric5 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_DLnumeric10 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
97
Number of instances (rows) of the dataset.
NumberOfFeatures
197
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
196
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.49
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.51
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.13
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.25
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.
Quartile1SkewnessOfNumericAtts
0.12
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
1.32
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.64
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.73
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
6.69
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.98
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.94
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.84
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.17
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
7.77
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
2.03
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
97
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
121.55
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
9.85
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
45.01
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
8.68
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
1.48
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
3.06
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.77
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.04
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.45
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4527
0 runs - estimation_procedure: 50 times Clustering
Define a new task