Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232

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: CHEMBL2232 (TID: 11126), and it has 14 rows and 60 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.

62 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATSC3pnumeric14 unique values
0 missing
ATSC4pnumeric14 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
BIC0numeric11 unique values
0 missing
BIC1numeric14 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
D.Dtr06numeric11 unique values
0 missing
Eta_beta_Anumeric14 unique values
0 missing
Eta_betaP_Anumeric14 unique values
0 missing
Eta_C_Anumeric14 unique values
0 missing
Eta_FL_Anumeric14 unique values
0 missing
Eta_L_Anumeric14 unique values
0 missing
GATS1pnumeric14 unique values
0 missing
GATS6mnumeric14 unique values
0 missing
MATS3enumeric13 unique values
0 missing
MATS3vnumeric14 unique values
0 missing
MATS5enumeric14 unique values
0 missing
MATS5mnumeric13 unique values
0 missing
nCsp3numeric10 unique values
0 missing
PDInumeric13 unique values
0 missing
P_VSA_i_3numeric13 unique values
0 missing
P_VSA_MR_1numeric11 unique values
0 missing
SdsNnumeric12 unique values
0 missing
SIC0numeric12 unique values
0 missing
SIC1numeric14 unique values
0 missing
SpMaxA_EA.dm.numeric9 unique values
0 missing
SpMin1_Bh.s.numeric8 unique values
0 missing
SpMin2_Bh.s.numeric10 unique values
0 missing
SpMin5_Bh.m.numeric11 unique values
0 missing
SpMin6_Bh.s.numeric9 unique values
0 missing
X3vnumeric14 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
GGI4numeric13 unique values
0 missing
S2Knumeric14 unique values
0 missing
S3Knumeric14 unique values
0 missing
Eig03_AEA.bo.numeric12 unique values
0 missing
SdssCnumeric14 unique values
0 missing
SM05_EA.bo.numeric14 unique values
0 missing
CATS2D_05_DLnumeric11 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
Eig06_EA.ed.numeric12 unique values
0 missing
MATS3pnumeric14 unique values
0 missing
SM15_AEA.dm.numeric12 unique values
0 missing
Eig03_EA.ri.numeric13 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
MATS3mnumeric13 unique values
0 missing
Eta_F_Anumeric14 unique values
0 missing
MATS2vnumeric13 unique values
0 missing
SpMaxA_EA.bo.numeric12 unique values
0 missing
AECCnumeric13 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
AMRnumeric14 unique values
0 missing
ATS1enumeric14 unique values
0 missing
ATS1inumeric14 unique values
0 missing
ATS1mnumeric14 unique values
0 missing
ATS1pnumeric14 unique values
0 missing
ATS1snumeric13 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
14
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
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
0.32
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
0.08
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
34.58
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.48
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.07
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.37
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
-0.74
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.43
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.75
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
18.15
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
0.03
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2.09
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
7.27
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-6.4
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
849.98
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
1.59
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.39
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.47
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.41
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
0.52
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
452.97
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.48
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.76
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-CHEMBL2232
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2232
0 runs - estimation_procedure: 50 times Clustering
Define a new task