Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788

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: CHEMBL3788 (TID: 30003), and it has 778 rows and 69 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.

71 features

pXC50 (target)numeric94 unique values
0 missing
molecule_id (row identifier)nominal778 unique values
0 missing
Eta_betanumeric153 unique values
0 missing
CATS2D_08_DDnumeric7 unique values
0 missing
P_VSA_e_3numeric292 unique values
0 missing
Eig07_AEA.bo.numeric501 unique values
0 missing
Eta_FLnumeric697 unique values
0 missing
D.Dtr09numeric430 unique values
0 missing
TPSA.Tot.numeric510 unique values
0 missing
Eta_betaPnumeric56 unique values
0 missing
DECCnumeric534 unique values
0 missing
P_VSA_m_2numeric728 unique values
0 missing
CATS2D_08_DPnumeric6 unique values
0 missing
Eig07_EA.bo.numeric517 unique values
0 missing
Uinumeric30 unique values
0 missing
SpMax3_Bh.p.numeric414 unique values
0 missing
X0solnumeric457 unique values
0 missing
SpMax3_Bh.v.numeric409 unique values
0 missing
Eig08_AEA.bo.numeric487 unique values
0 missing
Eig09_EA.ed.numeric585 unique values
0 missing
SM04_AEA.ri.numeric585 unique values
0 missing
Eta_Fnumeric763 unique values
0 missing
SpMax2_Bh.i.numeric266 unique values
0 missing
Eig07_EAnumeric481 unique values
0 missing
SM15_AEA.bo.numeric481 unique values
0 missing
CATS2D_06_DLnumeric18 unique values
0 missing
Vindexnumeric218 unique values
0 missing
UNIPnumeric196 unique values
0 missing
H.050numeric11 unique values
0 missing
nHDonnumeric11 unique values
0 missing
Eig09_AEA.dm.numeric534 unique values
0 missing
SssNHnumeric498 unique values
0 missing
SMTIVnumeric747 unique values
0 missing
SMTInumeric696 unique values
0 missing
Eig09_AEA.ri.numeric527 unique values
0 missing
Eig09_EA.ri.numeric514 unique values
0 missing
Xindexnumeric267 unique values
0 missing
Eig09_EAnumeric473 unique values
0 missing
SM03_AEA.dm.numeric473 unique values
0 missing
ZM2Madnumeric753 unique values
0 missing
MSDnumeric657 unique values
0 missing
LPRSnumeric706 unique values
0 missing
P_VSA_MR_6numeric660 unique values
0 missing
GMTInumeric693 unique values
0 missing
nBMnumeric29 unique values
0 missing
Ucnumeric29 unique values
0 missing
Chi0_EA.dm.numeric657 unique values
0 missing
X3solnumeric675 unique values
0 missing
Eig08_EA.ri.numeric525 unique values
0 missing
Hynumeric407 unique values
0 missing
Eig07_AEA.ri.numeric549 unique values
0 missing
SpMax2_Bh.e.numeric270 unique values
0 missing
Eig09_AEA.bo.numeric486 unique values
0 missing
Yindexnumeric410 unique values
0 missing
Eig08_AEA.ri.numeric528 unique values
0 missing
piPC01numeric96 unique values
0 missing
SCBOnumeric96 unique values
0 missing
Eig15_AEA.dm.numeric557 unique values
0 missing
CATS2D_05_DLnumeric20 unique values
0 missing
X0numeric349 unique values
0 missing
Eig08_AEA.dm.numeric519 unique values
0 missing
Eig06_AEA.bo.numeric496 unique values
0 missing
SpMax3_Bh.m.numeric389 unique values
0 missing
N.069numeric3 unique values
0 missing
Eig08_EA.bo.numeric525 unique values
0 missing
IDEnumeric545 unique values
0 missing
Chi1_EA.dm.numeric667 unique values
0 missing
SpMax6_Bh.m.numeric496 unique values
0 missing
X4solnumeric677 unique values
0 missing
Eig08_EAnumeric484 unique values
0 missing
SM02_AEA.dm.numeric484 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
778
Number of instances (rows) of the dataset.
NumberOfFeatures
71
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
70
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.61
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
14.22
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
579.74
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.21
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.44
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.23
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
3.54
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.09
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.87
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.19
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.
MeanStdDevOfNumericAtts
531.05
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.48
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.6
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.72
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
141.47
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.01
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
17945.63
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
7.09
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
98.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
19.26
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.91
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
8.88
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.5
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
17110.44
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.53
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.85
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3788
0 runs - estimation_procedure: 50 times Clustering
Define a new task