Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326

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: CHEMBL326 (TID: 12742), and it has 737 rows and 67 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.

69 features

pXC50 (target)numeric515 unique values
0 missing
molecule_id (row identifier)nominal737 unique values
0 missing
Chi1_EA.bo.numeric537 unique values
0 missing
ATS3enumeric439 unique values
0 missing
SpMax8_Bh.m.numeric339 unique values
0 missing
SpMin6_Bh.s.numeric298 unique values
0 missing
TIC5numeric467 unique values
0 missing
ATSC1vnumeric510 unique values
0 missing
nHnumeric45 unique values
0 missing
TIC3numeric549 unique values
0 missing
P_VSA_LogP_7numeric90 unique values
0 missing
ATS3inumeric448 unique values
0 missing
UNIPnumeric194 unique values
0 missing
ATSC1pnumeric509 unique values
0 missing
Eig08_EAnumeric354 unique values
0 missing
SM02_AEA.dm.numeric354 unique values
0 missing
SNarnumeric190 unique values
0 missing
Xtnumeric117 unique values
0 missing
RDCHInumeric457 unique values
0 missing
Chi0_EA.bo.numeric501 unique values
0 missing
Eta_betaSnumeric93 unique values
0 missing
Eta_Lnumeric595 unique values
0 missing
GMTInumeric527 unique values
0 missing
SMTInumeric526 unique values
0 missing
Eig08_AEA.ri.numeric402 unique values
0 missing
Chi1_EA.ri.numeric647 unique values
0 missing
Psi_i_0numeric550 unique values
0 missing
ATSC4mnumeric677 unique values
0 missing
SpMaxA_AEA.ed.numeric171 unique values
0 missing
IDMTnumeric533 unique values
0 missing
Xunumeric525 unique values
0 missing
CSInumeric406 unique values
0 missing
Eig08_EA.ri.numeric416 unique values
0 missing
ATS4inumeric479 unique values
0 missing
SMTIVnumeric656 unique values
0 missing
Eig10_EAnumeric349 unique values
0 missing
SM04_AEA.dm.numeric349 unique values
0 missing
Psi_i_1numeric604 unique values
0 missing
ECCnumeric311 unique values
0 missing
ATS4enumeric478 unique values
0 missing
Eig10_AEA.ri.numeric425 unique values
0 missing
SpMaxA_AEA.ri.numeric135 unique values
0 missing
Eig14_AEA.ri.numeric441 unique values
0 missing
Eig10_EA.ri.numeric415 unique values
0 missing
Chi1_AEA.bo.numeric481 unique values
0 missing
Chi1_AEA.dm.numeric481 unique values
0 missing
Chi1_AEA.ed.numeric481 unique values
0 missing
Chi1_AEA.ri.numeric481 unique values
0 missing
Chi1_EAnumeric481 unique values
0 missing
SpMaxA_EA.ri.numeric112 unique values
0 missing
ATSC3mnumeric642 unique values
0 missing
Chi1_EA.ed.numeric500 unique values
0 missing
IDETnumeric530 unique values
0 missing
Eig08_AEA.dm.numeric467 unique values
0 missing
Eig14_AEA.dm.numeric360 unique values
0 missing
TIC2numeric597 unique values
0 missing
Eta_Cnumeric682 unique values
0 missing
Chi0_AEA.bo.numeric407 unique values
0 missing
Chi0_AEA.dm.numeric407 unique values
0 missing
Chi0_AEA.ed.numeric407 unique values
0 missing
Chi0_AEA.ri.numeric407 unique values
0 missing
Chi0_EAnumeric407 unique values
0 missing
P_VSA_MR_1numeric71 unique values
0 missing
Eig11_EAnumeric322 unique values
0 missing
SM05_AEA.dm.numeric322 unique values
0 missing
SpMaxA_EA.bo.numeric130 unique values
0 missing
CIDnumeric315 unique values
0 missing
Eig14_EA.ri.numeric461 unique values
0 missing
X1numeric425 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
737
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
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
0.09
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
17.37
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
2.27
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
15
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2959.38
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
2.52
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.6
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
4.08
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
123.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
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
30776.3
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
21.08
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
27.32
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.93
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
10.89
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.99
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
85047.36
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
6.02
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
8.82
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
1.5
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
24.48
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
1305.17
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.66
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.14
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.52
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL326
0 runs - estimation_procedure: 50 times Clustering
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