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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL3061 (TID: 11598), and it has 12 rows and 57 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.

59 features

pXC50 (target)numeric5 unique values
0 missing
MATS7vnumeric12 unique values
0 missing
X5Avnumeric8 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
ATSC1enumeric12 unique values
0 missing
GATS6inumeric12 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
SpMin1_Bh.s.numeric11 unique values
0 missing
X2Avnumeric11 unique values
0 missing
BACnumeric9 unique values
0 missing
GATS5enumeric12 unique values
0 missing
JGI3numeric7 unique values
0 missing
JGI5numeric8 unique values
0 missing
LOCnumeric10 unique values
0 missing
MCDnumeric9 unique values
0 missing
P_VSA_s_6numeric11 unique values
0 missing
SpMAD_AEA.ed.numeric10 unique values
0 missing
AACnumeric12 unique values
0 missing
AECCnumeric10 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
AMWnumeric12 unique values
0 missing
ARRnumeric10 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
JGTnumeric10 unique values
0 missing
BIC3numeric12 unique values
0 missing
BIC4numeric12 unique values
0 missing
BIC5numeric12 unique values
0 missing
C.027numeric3 unique values
0 missing
CIC3numeric12 unique values
0 missing
CIC4numeric12 unique values
0 missing
Eta_alpha_Anumeric10 unique values
0 missing
Eta_epsi_Anumeric11 unique values
0 missing
GATS4vnumeric12 unique values
0 missing
GATS6enumeric12 unique values
0 missing
GATS6vnumeric12 unique values
0 missing
H.numeric12 unique values
0 missing
IVDEnumeric9 unique values
0 missing
JGI7numeric6 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
MATS2mnumeric11 unique values
0 missing
MATS3snumeric12 unique values
0 missing
MATS4enumeric11 unique values
0 missing
MATS5mnumeric12 unique values
0 missing
MATS6pnumeric11 unique values
0 missing
MATS6vnumeric12 unique values
0 missing
Menumeric10 unique values
0 missing
nPyridinesnumeric2 unique values
0 missing
SIC3numeric12 unique values
0 missing
SIC4numeric12 unique values
0 missing
SpMAD_AEA.ri.numeric10 unique values
0 missing
X3Avnumeric10 unique values
0 missing
X4Avnumeric11 unique values
0 missing
Show all 59 features

62 properties

NumberOfInstances
12
Number of instances (rows) of the dataset.
NumberOfFeatures
59
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
58
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.31
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.69
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.64
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.14
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.
Quartile1SkewnessOfNumericAtts
-0.1
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.06
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.15
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.86
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.5
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.23
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
3.36
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.86
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.35
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.63
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
5.7
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
4.92
Number of attributes divided by the number of instances.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
6.24
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
95.82
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
2.56
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
54.43
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.85
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.38
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
2.07
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.77
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.05
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.23
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3061
0 runs - estimation_procedure: 50 times Clustering
Define a new task