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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085

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: CHEMBL3085 (TID: 11560), and it has 87 rows and 63 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.

65 features

pXC50 (target)numeric63 unique values
0 missing
GATS6inumeric78 unique values
0 missing
ICRnumeric66 unique values
0 missing
GATS8inumeric68 unique values
0 missing
GATS1vnumeric64 unique values
0 missing
ATS3snumeric74 unique values
0 missing
ATS8snumeric76 unique values
0 missing
BIC3numeric63 unique values
0 missing
SpMin3_Bh.s.numeric66 unique values
0 missing
RFDnumeric11 unique values
0 missing
RCInumeric12 unique values
0 missing
CATS2D_06_PLnumeric8 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
SM15_AEA.ri.numeric70 unique values
0 missing
Eig05_EA.bo.numeric70 unique values
0 missing
nBnznumeric4 unique values
0 missing
AECCnumeric71 unique values
0 missing
nCbHnumeric12 unique values
0 missing
ATS2snumeric76 unique values
0 missing
GATS1mnumeric67 unique values
0 missing
Eta_FL_Anumeric47 unique values
0 missing
AACnumeric67 unique values
0 missing
ALOGPnumeric73 unique values
0 missing
ALOGP2numeric76 unique values
0 missing
AMRnumeric76 unique values
0 missing
AMWnumeric69 unique values
0 missing
ARRnumeric27 unique values
0 missing
ATS1enumeric71 unique values
0 missing
ATS1inumeric66 unique values
0 missing
ATS1mnumeric68 unique values
0 missing
ATS1pnumeric70 unique values
0 missing
ATS1snumeric71 unique values
0 missing
ATS1vnumeric71 unique values
0 missing
IC2numeric75 unique values
0 missing
nCb.numeric9 unique values
0 missing
JGI10numeric13 unique values
0 missing
JGI9numeric16 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
SssNHnumeric30 unique values
0 missing
HVcpxnumeric72 unique values
0 missing
GGI10numeric43 unique values
0 missing
NaasCnumeric9 unique values
0 missing
SIC3numeric56 unique values
0 missing
CATS2D_08_ALnumeric8 unique values
0 missing
GGI9numeric51 unique values
0 missing
SaasCnumeric71 unique values
0 missing
GATS7snumeric81 unique values
0 missing
PCRnumeric56 unique values
0 missing
IC3numeric67 unique values
0 missing
molecule_id (row identifier)nominal87 unique values
0 missing
IDEnumeric70 unique values
0 missing
CATS2D_08_DLnumeric8 unique values
0 missing
CIC5numeric61 unique values
0 missing
GATS7pnumeric74 unique values
0 missing
SIC4numeric51 unique values
0 missing
JGI6numeric20 unique values
0 missing
Eig03_EAnumeric72 unique values
0 missing
Eta_Bnumeric54 unique values
0 missing
SM11_AEA.bo.numeric72 unique values
0 missing
GATS5vnumeric74 unique values
0 missing
GATS4snumeric76 unique values
0 missing
MATS7inumeric78 unique values
0 missing
SpMin3_Bh.m.numeric65 unique values
0 missing
IC4numeric64 unique values
0 missing
CIC3numeric71 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
87
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
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
98.46
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.28
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.85
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
-1.22
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.16
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.38
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.85
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
-0.64
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.23
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
3.35
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
0.34
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.02
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.24
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
3.66
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.75
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
19.7
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
86.56
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
1.47
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
26.72
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.8
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
-0.51
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
1.09
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.53
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
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
-2.99
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-CHEMBL3085
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3085
0 runs - estimation_procedure: 50 times Clustering
Define a new task