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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949

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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: CHEMBL1949 (TID: 180), and it has 130 rows and 64 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.

66 features

pXC50 (target)numeric111 unique values
0 missing
SpMax3_Bh.i.numeric42 unique values
0 missing
NaaCHnumeric13 unique values
0 missing
nROHnumeric5 unique values
0 missing
SpMin4_Bh.i.numeric61 unique values
0 missing
IC0numeric84 unique values
0 missing
AACnumeric84 unique values
0 missing
SpMax2_Bh.v.numeric57 unique values
0 missing
SpMax2_Bh.p.numeric51 unique values
0 missing
Uinumeric19 unique values
0 missing
CATS2D_03_ALnumeric23 unique values
0 missing
SpMin5_Bh.s.numeric72 unique values
0 missing
H.046numeric19 unique values
0 missing
CATS2D_01_LLnumeric27 unique values
0 missing
SIC2numeric83 unique values
0 missing
SpDiam_EA.bo.numeric39 unique values
0 missing
Mpnumeric65 unique values
0 missing
Eig01_AEA.bo.numeric37 unique values
0 missing
SpMax_AEA.bo.numeric37 unique values
0 missing
SpMax3_Bh.v.numeric41 unique values
0 missing
MATS3enumeric85 unique values
0 missing
BIC1numeric76 unique values
0 missing
CATS2D_06_DLnumeric15 unique values
0 missing
CIC2numeric108 unique values
0 missing
Eta_FLnumeric103 unique values
0 missing
H.047numeric28 unique values
0 missing
P_VSA_e_2numeric98 unique values
0 missing
P_VSA_s_4numeric58 unique values
0 missing
SIC1numeric75 unique values
0 missing
SpMin4_Bh.m.numeric49 unique values
0 missing
SpMin4_Bh.p.numeric72 unique values
0 missing
SpMin4_Bh.v.numeric67 unique values
0 missing
C.numeric49 unique values
0 missing
Eta_betanumeric65 unique values
0 missing
SM14_EA.bo.numeric90 unique values
0 missing
GATS2mnumeric92 unique values
0 missing
P_VSA_i_2numeric98 unique values
0 missing
piPC03numeric66 unique values
0 missing
MATS5enumeric100 unique values
0 missing
CIC3numeric104 unique values
0 missing
BIC3numeric80 unique values
0 missing
SaaCHnumeric76 unique values
0 missing
SM15_EA.bo.numeric88 unique values
0 missing
SIC3numeric74 unique values
0 missing
Eta_F_Anumeric101 unique values
0 missing
SpMin2_Bh.m.numeric52 unique values
0 missing
GATS2vnumeric82 unique values
0 missing
SpMin3_Bh.i.numeric33 unique values
0 missing
SpMin3_Bh.e.numeric36 unique values
0 missing
SpMin3_Bh.v.numeric55 unique values
0 missing
molecule_id (row identifier)nominal130 unique values
0 missing
SdSnumeric14 unique values
0 missing
Eta_sh_ynumeric80 unique values
0 missing
BIC2numeric77 unique values
0 missing
SpMin4_Bh.e.numeric65 unique values
0 missing
nABnumeric9 unique values
0 missing
nCarnumeric13 unique values
0 missing
Vindexnumeric60 unique values
0 missing
Xindexnumeric69 unique values
0 missing
Yindexnumeric83 unique values
0 missing
Eig01_EA.bo.numeric37 unique values
0 missing
SM11_AEA.ri.numeric37 unique values
0 missing
SpMax_EA.bo.numeric37 unique values
0 missing
SIC4numeric73 unique values
0 missing
ARRnumeric32 unique values
0 missing
IC1numeric99 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
130
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
98.48
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-1.57
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.82
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
-0.24
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.81
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.01
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
0.13
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.26
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.47
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
6.71
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
0.73
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.52
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.04
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
15.39
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.51
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
23.01
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
233.43
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
3.59
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
110.91
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.52
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
0.21
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
7.14
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.88
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.03
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
-2.27
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-CHEMBL1949
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1949
0 runs - estimation_procedure: 50 times Clustering
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