Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4802 (TID: 12899), and it has 182 rows and 65 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.

67 features

pXC50 (target)numeric108 unique values
0 missing
molecule_id (row identifier)nominal182 unique values
0 missing
P_VSA_e_3numeric41 unique values
0 missing
P_VSA_i_4numeric49 unique values
0 missing
Eig05_EA.dm.numeric17 unique values
0 missing
C.008numeric4 unique values
0 missing
nNnumeric10 unique values
0 missing
ATSC1enumeric83 unique values
0 missing
nCrsnumeric5 unique values
0 missing
ATSC3snumeric133 unique values
0 missing
nHetnumeric15 unique values
0 missing
ATSC4enumeric126 unique values
0 missing
nCsnumeric8 unique values
0 missing
ATSC3enumeric115 unique values
0 missing
nRCONH2numeric3 unique values
0 missing
nHAccnumeric13 unique values
0 missing
P_VSA_p_2numeric59 unique values
0 missing
P_VSA_v_2numeric71 unique values
0 missing
SAaccnumeric71 unique values
0 missing
TPSA.NO.numeric64 unique values
0 missing
TPSA.Tot.numeric65 unique values
0 missing
SdOnumeric50 unique values
0 missing
Menumeric58 unique values
0 missing
ATSC2snumeric133 unique values
0 missing
P_VSA_s_6numeric69 unique values
0 missing
X0Avnumeric70 unique values
0 missing
ATSC8snumeric129 unique values
0 missing
SpMax6_Bh.s.numeric109 unique values
0 missing
GATS2enumeric113 unique values
0 missing
Eta_alpha_Anumeric55 unique values
0 missing
ATSC4snumeric134 unique values
0 missing
SpMax7_Bh.s.numeric112 unique values
0 missing
ATSC5enumeric124 unique values
0 missing
AACnumeric97 unique values
0 missing
IC0numeric97 unique values
0 missing
ATSC1snumeric122 unique values
0 missing
ATSC5snumeric134 unique values
0 missing
CATS2D_06_APnumeric3 unique values
0 missing
N.072numeric5 unique values
0 missing
Psi_e_Anumeric108 unique values
0 missing
Psi_i_Anumeric108 unique values
0 missing
Eta_epsi_Anumeric79 unique values
0 missing
Eig02_EA.dm.numeric28 unique values
0 missing
ATSC7snumeric130 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
CATS2D_08_DAnumeric8 unique values
0 missing
cRo5numeric2 unique values
0 missing
DLS_01numeric3 unique values
0 missing
Eig04_EA.dm.numeric16 unique values
0 missing
O.058numeric5 unique values
0 missing
TIEnumeric134 unique values
0 missing
MATS6snumeric111 unique values
0 missing
CATS2D_06_DPnumeric6 unique values
0 missing
P_VSA_m_3numeric34 unique values
0 missing
SM02_EA.dm.numeric65 unique values
0 missing
SpAD_EA.dm.numeric65 unique values
0 missing
Eig07_EA.dm.numeric9 unique values
0 missing
P_VSA_s_4numeric59 unique values
0 missing
ATSC8enumeric116 unique values
0 missing
NsssCHnumeric5 unique values
0 missing
nDBnumeric9 unique values
0 missing
SpMax5_Bh.s.numeric96 unique values
0 missing
Eig06_EA.dm.numeric8 unique values
0 missing
nOnumeric7 unique values
0 missing
SpMAD_EA.dm.numeric95 unique values
0 missing
SpMax4_Bh.s.numeric90 unique values
0 missing
GATS2pnumeric102 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
182
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.6
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
1.4
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
86.43
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.86
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
38.14
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.6
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
1.21
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
28.01
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
0.41
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.5
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
-0.33
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.37
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.92
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.94
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
18.02
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
0.79
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.33
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.09
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17.23
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.06
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
162.34
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
1.7
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
51.31
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.72
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4802
0 runs - estimation_procedure: 50 times Clustering
Define a new task