Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212

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: CHEMBL1275212 (TID: 103593), and it has 108 rows and 62 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.

64 features

pXC50 (target)numeric75 unique values
0 missing
molecule_id (row identifier)nominal108 unique values
0 missing
ATS8pnumeric93 unique values
0 missing
SpMax7_Bh.e.numeric49 unique values
0 missing
SpMax7_Bh.i.numeric42 unique values
0 missing
ATS7mnumeric96 unique values
0 missing
SpMax8_Bh.m.numeric63 unique values
0 missing
ATSC8pnumeric102 unique values
0 missing
XMODnumeric94 unique values
0 missing
SAtotnumeric87 unique values
0 missing
SpMax6_Bh.p.numeric57 unique values
0 missing
IC3numeric89 unique values
0 missing
ATSC8inumeric97 unique values
0 missing
X1vnumeric100 unique values
0 missing
MWnumeric73 unique values
0 missing
ATS8mnumeric99 unique values
0 missing
SpMax6_Bh.m.numeric77 unique values
0 missing
GATS6mnumeric95 unique values
0 missing
ATS1mnumeric78 unique values
0 missing
ATSC8mnumeric104 unique values
0 missing
Spnumeric73 unique values
0 missing
VvdwMGnumeric73 unique values
0 missing
Vxnumeric73 unique values
0 missing
X0vnumeric89 unique values
0 missing
ATS5mnumeric99 unique values
0 missing
Eig11_AEA.dm.numeric60 unique values
0 missing
IACnumeric68 unique values
0 missing
TIC0numeric68 unique values
0 missing
AMRnumeric96 unique values
0 missing
ATS6mnumeric99 unique values
0 missing
TIC1numeric89 unique values
0 missing
ATS7pnumeric100 unique values
0 missing
ATS1snumeric84 unique values
0 missing
SM08_AEA.bo.numeric74 unique values
0 missing
IC4numeric81 unique values
0 missing
X0solnumeric59 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
ATS3mnumeric91 unique values
0 missing
SpMax7_Bh.m.numeric77 unique values
0 missing
Eig12_AEA.dm.numeric60 unique values
0 missing
SpMaxA_EAnumeric33 unique values
0 missing
SpMin6_Bh.e.numeric48 unique values
0 missing
TIC2numeric94 unique values
0 missing
SM06_EA.bo.numeric71 unique values
0 missing
P_VSA_s_3numeric72 unique values
0 missing
MATS6vnumeric87 unique values
0 missing
S0Knumeric57 unique values
0 missing
ATS4mnumeric98 unique values
0 missing
ATS6vnumeric99 unique values
0 missing
SpMax7_Bh.v.numeric51 unique values
0 missing
IC2numeric90 unique values
0 missing
BLTA96numeric54 unique values
0 missing
BLTD48numeric51 unique values
0 missing
BLTF96numeric50 unique values
0 missing
MLOGPnumeric56 unique values
0 missing
MLOGP2numeric57 unique values
0 missing
ATSC4mnumeric105 unique values
0 missing
MATS6pnumeric88 unique values
0 missing
S3Knumeric86 unique values
0 missing
BIC2numeric64 unique values
0 missing
Eig07_AEA.dm.numeric83 unique values
0 missing
Eig02_AEA.bo.numeric53 unique values
0 missing
BIC4numeric54 unique values
0 missing
BIC5numeric56 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
108
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.86
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
7.48
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.83
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.4
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
502.61
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
19.82
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.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal 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
-1.83
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.11
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.03
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.83
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.58
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
65.37
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.98
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.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
-0.25
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
-0.27
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
45.84
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.12
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.41
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
-0.61
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.59
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.09
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.
MeanSkewnessOfNumericAtts
-0.11
Mean skewness among 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.
MeanStdDevOfNumericAtts
6.58
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.08
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1275212
0 runs - estimation_procedure: 50 times Clustering
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