Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3553 (TID: 12694), and it has 862 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)numeric151 unique values
0 missing
molecule_id (row identifier)nominal862 unique values
0 missing
Rbridnumeric10 unique values
0 missing
RFDnumeric60 unique values
0 missing
TRSnumeric36 unique values
0 missing
SdsCHnumeric123 unique values
0 missing
nCIRnumeric19 unique values
0 missing
MATS1mnumeric178 unique values
0 missing
H.047numeric32 unique values
0 missing
Eig05_EA.dm.numeric31 unique values
0 missing
JGTnumeric275 unique values
0 missing
Chi1_EA.dm.numeric731 unique values
0 missing
GATS1pnumeric453 unique values
0 missing
NdsCHnumeric4 unique values
0 missing
JGI4numeric46 unique values
0 missing
SpMAD_AEA.ed.numeric199 unique values
0 missing
SssOnumeric326 unique values
0 missing
GATS2mnumeric414 unique values
0 missing
MATS1pnumeric292 unique values
0 missing
NssCH2numeric14 unique values
0 missing
Eig06_EA.dm.numeric24 unique values
0 missing
SsssNnumeric237 unique values
0 missing
IVDEnumeric289 unique values
0 missing
MATS1inumeric402 unique values
0 missing
GATS2enumeric536 unique values
0 missing
ATS7enumeric677 unique values
0 missing
C.016numeric4 unique values
0 missing
SpMin7_Bh.s.numeric366 unique values
0 missing
ATS6inumeric665 unique values
0 missing
C.006numeric11 unique values
0 missing
NssOnumeric5 unique values
0 missing
ATS7inumeric668 unique values
0 missing
Eig04_EA.dm.numeric49 unique values
0 missing
GATS1inumeric497 unique values
0 missing
ATSC7mnumeric841 unique values
0 missing
ATS6enumeric660 unique values
0 missing
ATSC6vnumeric832 unique values
0 missing
ATSC2mnumeric791 unique values
0 missing
C.032numeric3 unique values
0 missing
P_VSA_LogP_7numeric103 unique values
0 missing
P_VSA_p_1numeric116 unique values
0 missing
SpMaxA_EA.ed.numeric313 unique values
0 missing
SpMin7_Bh.m.numeric438 unique values
0 missing
ATS2enumeric577 unique values
0 missing
nCsp3numeric18 unique values
0 missing
ATS5inumeric650 unique values
0 missing
ATS2inumeric588 unique values
0 missing
IACnumeric708 unique values
0 missing
TIC0numeric708 unique values
0 missing
ATSC6pnumeric825 unique values
0 missing
Chi1_EA.bo.numeric734 unique values
0 missing
Wapnumeric718 unique values
0 missing
GATS1vnumeric365 unique values
0 missing
SpMin8_Bh.s.numeric348 unique values
0 missing
Eig03_EA.dm.numeric66 unique values
0 missing
ATSC7pnumeric825 unique values
0 missing
GATS2snumeric452 unique values
0 missing
Eta_B_Anumeric34 unique values
0 missing
SpMin8_Bh.v.numeric447 unique values
0 missing
P_VSA_e_1numeric40 unique values
0 missing
P_VSA_m_1numeric40 unique values
0 missing
P_VSA_s_2numeric68 unique values
0 missing
P_VSA_v_1numeric40 unique values
0 missing
P_VSA_i_3numeric478 unique values
0 missing
ATS1enumeric539 unique values
0 missing
O.059numeric4 unique values
0 missing
ATSC7vnumeric828 unique values
0 missing
nRORnumeric4 unique values
0 missing
ATS8mnumeric663 unique values
0 missing
ATS5vnumeric641 unique values
0 missing
Eta_betaP_Anumeric270 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
862
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.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
131.76
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.
Quartile3KurtosisOfNumericAtts
2.84
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
42091.1
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
10.73
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
98.59
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
-2.1
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1.37
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
10.46
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
5.71
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
83447.94
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.03
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
0.38
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
5.2
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
627.78
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.06
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.58
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.22
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
0.08
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.75
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
0.91
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.11
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1202.82
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
0.61
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.77
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-CHEMBL3553
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3553
0 runs - estimation_procedure: 50 times Clustering
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