Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166

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: CHEMBL6166 (TID: 101464), and it has 1044 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)numeric83 unique values
0 missing
molecule_id (row identifier)nominal1044 unique values
0 missing
SaaNHnumeric266 unique values
0 missing
DECCnumeric655 unique values
0 missing
HVcpxnumeric653 unique values
0 missing
nPyrrolesnumeric3 unique values
0 missing
AECCnumeric714 unique values
0 missing
IDEnumeric691 unique values
0 missing
ATS8mnumeric778 unique values
0 missing
ATS6mnumeric718 unique values
0 missing
ICRnumeric516 unique values
0 missing
S2Knumeric854 unique values
0 missing
ATS8pnumeric785 unique values
0 missing
SpMax3_Bh.m.numeric480 unique values
0 missing
GGI8numeric413 unique values
0 missing
JGI8numeric21 unique values
0 missing
ATSC8mnumeric1004 unique values
0 missing
ATS7pnumeric761 unique values
0 missing
ATS8vnumeric787 unique values
0 missing
ECCnumeric445 unique values
0 missing
ATS7mnumeric769 unique values
0 missing
MWnumeric898 unique values
0 missing
PHInumeric858 unique values
0 missing
ATS7vnumeric775 unique values
0 missing
CSInumeric619 unique values
0 missing
MSDnumeric857 unique values
0 missing
X0vnumeric926 unique values
0 missing
X0solnumeric557 unique values
0 missing
AMRnumeric993 unique values
0 missing
S1Knumeric775 unique values
0 missing
ATSC8pnumeric964 unique values
0 missing
TIC3numeric789 unique values
0 missing
VvdwZAZnumeric922 unique values
0 missing
SMTIVnumeric999 unique values
0 missing
SpMax8_Bh.m.numeric575 unique values
0 missing
SAtotnumeric971 unique values
0 missing
Yindexnumeric492 unique values
0 missing
Cl.090numeric2 unique values
0 missing
ATS8snumeric784 unique values
0 missing
MDDDnumeric898 unique values
0 missing
piIDnumeric848 unique values
0 missing
SpMax6_Bh.m.numeric594 unique values
0 missing
ATS1vnumeric598 unique values
0 missing
SpMax8_Bh.p.numeric549 unique values
0 missing
X1solnumeric777 unique values
0 missing
Uindexnumeric916 unique values
0 missing
Eig09_AEA.dm.numeric659 unique values
0 missing
GMTIVnumeric1010 unique values
0 missing
VARnumeric232 unique values
0 missing
X1vnumeric939 unique values
0 missing
ATSC7pnumeric985 unique values
0 missing
IDETnumeric928 unique values
0 missing
IDMTnumeric929 unique values
0 missing
LPRSnumeric931 unique values
0 missing
Xunumeric913 unique values
0 missing
S3Knumeric881 unique values
0 missing
VvdwMGnumeric840 unique values
0 missing
Vxnumeric840 unique values
0 missing
ATS1pnumeric607 unique values
0 missing
Eig06_AEA.ri.numeric687 unique values
0 missing
SRW09numeric108 unique values
0 missing
CENTnumeric737 unique values
0 missing
SpMax3_Bh.p.numeric492 unique values
0 missing
ATS8enumeric794 unique values
0 missing
SpMin3_Bh.m.numeric438 unique values
0 missing
SpMin3_Bh.e.numeric469 unique values
0 missing
CIDnumeric506 unique values
0 missing
Eig11_EAnumeric596 unique values
0 missing
Eig11_EA.bo.numeric670 unique values
0 missing
Eig11_EA.ri.numeric680 unique values
0 missing
SM05_AEA.dm.numeric596 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
1044
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
2.77
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
4.84
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
1027.95
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.09
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.42
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.06
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
0.93
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.07
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.62
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
721.24
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
0.35
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.79
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
92.27
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
29868.07
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
4.18
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
29.92
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.34
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
5.71
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.82
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
20745.48
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.25
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
13.01
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-CHEMBL6166
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6166
0 runs - estimation_procedure: 50 times Clustering
Define a new task