Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2748 (TID: 11997), and it has 43 rows and 57 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.

59 features

pXC50 (target)numeric37 unique values
0 missing
molecule_id (row identifier)nominal43 unique values
0 missing
Eig01_AEA.dm.numeric17 unique values
0 missing
SpDiam_AEA.dm.numeric17 unique values
0 missing
SpMax_AEA.dm.numeric17 unique values
0 missing
MATS1inumeric30 unique values
0 missing
MAXDNnumeric31 unique values
0 missing
SpMax1_Bh.s.numeric10 unique values
0 missing
ATSC4enumeric31 unique values
0 missing
ATSC4snumeric31 unique values
0 missing
LLS_02numeric3 unique values
0 missing
P_VSA_p_2numeric18 unique values
0 missing
P_VSA_v_2numeric18 unique values
0 missing
SAaccnumeric18 unique values
0 missing
SAdonnumeric13 unique values
0 missing
SsOHnumeric31 unique values
0 missing
TPSA.NO.numeric18 unique values
0 missing
TPSA.Tot.numeric19 unique values
0 missing
ATSC3snumeric31 unique values
0 missing
SpMax2_Bh.s.numeric10 unique values
0 missing
ATSC5enumeric30 unique values
0 missing
ATSC5snumeric31 unique values
0 missing
ATSC6snumeric31 unique values
0 missing
nROHnumeric6 unique values
0 missing
NsOHnumeric6 unique values
0 missing
O.056numeric6 unique values
0 missing
P_VSA_e_5numeric11 unique values
0 missing
P_VSA_LogP_3numeric22 unique values
0 missing
P_VSA_m_3numeric11 unique values
0 missing
P_VSA_MR_3numeric11 unique values
0 missing
P_VSA_s_6numeric15 unique values
0 missing
SpMax4_Bh.s.numeric10 unique values
0 missing
SpMax5_Bh.s.numeric13 unique values
0 missing
AACnumeric29 unique values
0 missing
AECCnumeric27 unique values
0 missing
ALOGPnumeric30 unique values
0 missing
ALOGP2numeric30 unique values
0 missing
AMRnumeric30 unique values
0 missing
AMWnumeric30 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric30 unique values
0 missing
ATS1inumeric30 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
ATS1pnumeric29 unique values
0 missing
ATS1snumeric31 unique values
0 missing
ATS1vnumeric30 unique values
0 missing
ATS2enumeric30 unique values
0 missing
ATS2inumeric30 unique values
0 missing
ATS2mnumeric29 unique values
0 missing
ATS2pnumeric30 unique values
0 missing
ATS2snumeric30 unique values
0 missing
ATS2vnumeric31 unique values
0 missing
ATS3enumeric31 unique values
0 missing
ATS3inumeric30 unique values
0 missing
ATS3mnumeric31 unique values
0 missing
ATS3pnumeric31 unique values
0 missing
ATS3snumeric31 unique values
0 missing
ATS3vnumeric31 unique values
0 missing
ATS4enumeric31 unique values
0 missing
Show all 59 features

62 properties

NumberOfInstances
43
Number of instances (rows) of the dataset.
NumberOfFeatures
59
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
58
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
42.44
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.2
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
0.7
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
268.86
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.
Quartile3MeansOfNumericAtts
133.8
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.
PercentageOfNumericFeatures
98.31
Percentage of numeric 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
-1.61
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.69
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.24
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
6.49
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.
Quartile3StdDevOfNumericAtts
31.14
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
70.21
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.71
First quartile of kurtosis 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.
Quartile1MeansOfNumericAtts
3.71
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
1.52
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
62.58
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.71
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.01
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.27
First quartile of standard deviation of attributes of the numeric type.
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
1.37
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.14
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
0.08
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.65
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
15.95
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
-0.2
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.61
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2748
0 runs - estimation_procedure: 50 times Clustering
Define a new task