Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081

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: CHEMBL3081 (TID: 17058), and it has 305 rows and 66 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.

68 features

pXC50 (target)numeric150 unique values
0 missing
molecule_id (row identifier)nominal305 unique values
0 missing
Eig05_EA.ed.numeric218 unique values
0 missing
SM14_AEA.dm.numeric218 unique values
0 missing
SpMax5_Bh.s.numeric210 unique values
0 missing
PCRnumeric152 unique values
0 missing
P_VSA_LogP_4numeric62 unique values
0 missing
nCsp2numeric19 unique values
0 missing
SpMax7_Bh.s.numeric236 unique values
0 missing
C.039numeric2 unique values
0 missing
JGI9numeric17 unique values
0 missing
nCrtnumeric4 unique values
0 missing
SpMax3_Bh.m.numeric232 unique values
0 missing
P_VSA_m_3numeric71 unique values
0 missing
SpMAD_EA.dm.numeric189 unique values
0 missing
LLS_01numeric6 unique values
0 missing
SpMax3_Bh.s.numeric123 unique values
0 missing
GATS2pnumeric192 unique values
0 missing
Psi_i_tnumeric13 unique values
0 missing
nCtnumeric4 unique values
0 missing
Mpnumeric120 unique values
0 missing
SpMax2_Bh.m.numeric192 unique values
0 missing
GGI7numeric145 unique values
0 missing
D.Dtr06numeric214 unique values
0 missing
SpMaxA_EA.bo.numeric109 unique values
0 missing
MATS4inumeric199 unique values
0 missing
D.Dtr10numeric111 unique values
0 missing
Eig09_AEA.bo.numeric166 unique values
0 missing
ATS7vnumeric268 unique values
0 missing
ATS8snumeric207 unique values
0 missing
Eig01_EA.ri.numeric174 unique values
0 missing
SpDiam_EA.ri.numeric174 unique values
0 missing
SpMax_EA.ri.numeric174 unique values
0 missing
Eig06_AEA.dm.numeric255 unique values
0 missing
Eig14_EA.ri.numeric245 unique values
0 missing
P_VSA_s_3numeric226 unique values
0 missing
ATSC8inumeric231 unique values
0 missing
ATS4snumeric254 unique values
0 missing
SpMax7_Bh.v.numeric212 unique values
0 missing
SM13_EA.ri.numeric266 unique values
0 missing
Eta_Fnumeric294 unique values
0 missing
ATSC1enumeric169 unique values
0 missing
SM14_EA.ri.numeric271 unique values
0 missing
SM15_EA.ri.numeric261 unique values
0 missing
ATS1snumeric237 unique values
0 missing
ATS1pnumeric213 unique values
0 missing
nDBnumeric8 unique values
0 missing
Xindexnumeric153 unique values
0 missing
SM10_EA.dm.numeric77 unique values
0 missing
DELSnumeric293 unique values
0 missing
SM09_EA.ri.numeric255 unique values
0 missing
SM10_EA.ri.numeric273 unique values
0 missing
SM11_EA.ri.numeric264 unique values
0 missing
SM12_EA.ri.numeric260 unique values
0 missing
ATSC1snumeric268 unique values
0 missing
nCconjnumeric6 unique values
0 missing
JGI10numeric17 unique values
0 missing
ATS8mnumeric218 unique values
0 missing
SRW10numeric204 unique values
0 missing
nHetnumeric14 unique values
0 missing
X1vnumeric263 unique values
0 missing
Eig01_AEA.ri.numeric160 unique values
0 missing
SpMax_AEA.ri.numeric160 unique values
0 missing
MWC09numeric211 unique values
0 missing
MWC10numeric204 unique values
0 missing
TWCnumeric208 unique values
0 missing
MAXDNnumeric264 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
Show all 68 features

62 properties

NumberOfInstances
305
Number of instances (rows) of the dataset.
NumberOfFeatures
68
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
67
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
95.06
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.85
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
0.74
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
125.92
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
11.96
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
98.53
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
-1.34
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.47
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.73
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
7.46
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
1.27
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
76.29
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1
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
0.94
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
2.6
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
11.59
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.17
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.02
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
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
0.22
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.24
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
0.51
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.41
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
4.73
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
0.24
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.61
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.58
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-CHEMBL3081
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3081
0 runs - estimation_procedure: 50 times Clustering
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