Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL2632 (TID: 10804), and it has 151 rows and 59 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.

61 features

pXC50 (target)numeric121 unique values
0 missing
molecule_id (row identifier)nominal151 unique values
0 missing
X5vnumeric147 unique values
0 missing
SsssNnumeric62 unique values
0 missing
SpMax5_Bh.p.numeric84 unique values
0 missing
SpMax2_Bh.p.numeric98 unique values
0 missing
C.numeric55 unique values
0 missing
Minumeric20 unique values
0 missing
Eig02_AEA.bo.numeric77 unique values
0 missing
P_VSA_MR_6numeric79 unique values
0 missing
MATS1mnumeric55 unique values
0 missing
AACnumeric99 unique values
0 missing
AECCnumeric148 unique values
0 missing
ALOGPnumeric148 unique values
0 missing
ALOGP2numeric144 unique values
0 missing
AMRnumeric149 unique values
0 missing
AMWnumeric137 unique values
0 missing
ARRnumeric60 unique values
0 missing
ATS1enumeric116 unique values
0 missing
ATS1inumeric117 unique values
0 missing
ATS1mnumeric115 unique values
0 missing
ATS1pnumeric120 unique values
0 missing
ATS1snumeric113 unique values
0 missing
ATS1vnumeric123 unique values
0 missing
ATS2enumeric120 unique values
0 missing
ATS2inumeric114 unique values
0 missing
ATS2mnumeric121 unique values
0 missing
ATS2pnumeric124 unique values
0 missing
ATS2snumeric119 unique values
0 missing
ATS2vnumeric120 unique values
0 missing
ATS3enumeric121 unique values
0 missing
ATS3inumeric109 unique values
0 missing
ATS3mnumeric122 unique values
0 missing
ATS3pnumeric127 unique values
0 missing
ATS3snumeric115 unique values
0 missing
ATS3vnumeric123 unique values
0 missing
ATS4enumeric117 unique values
0 missing
ATS4inumeric119 unique values
0 missing
ATS4mnumeric117 unique values
0 missing
ATS4pnumeric121 unique values
0 missing
ATS4snumeric119 unique values
0 missing
ATS4vnumeric122 unique values
0 missing
ATS5enumeric127 unique values
0 missing
ATS5inumeric118 unique values
0 missing
ATS5mnumeric122 unique values
0 missing
ATS5pnumeric128 unique values
0 missing
ATS5snumeric115 unique values
0 missing
ATS5vnumeric124 unique values
0 missing
ATS6enumeric122 unique values
0 missing
ATS6inumeric122 unique values
0 missing
ATS6mnumeric129 unique values
0 missing
ATS6pnumeric128 unique values
0 missing
ATS6snumeric129 unique values
0 missing
ATS6vnumeric137 unique values
0 missing
ATS7enumeric133 unique values
0 missing
ATS7inumeric125 unique values
0 missing
ATS7mnumeric132 unique values
0 missing
ATS7pnumeric138 unique values
0 missing
ATS7snumeric131 unique values
0 missing
ATS7vnumeric135 unique values
0 missing
ATS8enumeric135 unique values
0 missing
Show all 61 features

62 properties

NumberOfInstances
151
Number of instances (rows) of the dataset.
NumberOfFeatures
61
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
60
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.11
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.83
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
10.65
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.01
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
1.07
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
255.77
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.36
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.34
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.
PercentageOfSymbolicFeatures
1.64
Percentage of nominal 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
-1.32
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.28
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.96
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.26
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.15
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
44.19
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
4.83
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
0.94
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-0.8
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
11.47
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.09
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.05
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
0.57
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.4
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
5.22
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.
MeanSkewnessOfNumericAtts
-0.4
Mean skewness among 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.
MeanStdDevOfNumericAtts
1.57
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.58
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2632
0 runs - estimation_procedure: 50 times Clustering
Define a new task