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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4121 (TID: 10396), and it has 662 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)numeric40 unique values
0 missing
ATS6pnumeric517 unique values
0 missing
ATS3vnumeric476 unique values
0 missing
ATS6mnumeric506 unique values
0 missing
ATS6inumeric531 unique values
0 missing
ATS6enumeric526 unique values
0 missing
ATS5vnumeric514 unique values
0 missing
ATS5snumeric519 unique values
0 missing
ATS5pnumeric515 unique values
0 missing
ATS5mnumeric510 unique values
0 missing
ATS5inumeric516 unique values
0 missing
ATS5enumeric516 unique values
0 missing
ATS4vnumeric493 unique values
0 missing
ATS4snumeric499 unique values
0 missing
ATS4pnumeric507 unique values
0 missing
ATS4mnumeric508 unique values
0 missing
ATS4inumeric503 unique values
0 missing
ATS4enumeric507 unique values
0 missing
ATS3snumeric484 unique values
0 missing
ATS8enumeric554 unique values
0 missing
ATSC1mnumeric608 unique values
0 missing
ATSC1inumeric412 unique values
0 missing
ATSC1enumeric211 unique values
0 missing
ATS8vnumeric542 unique values
0 missing
ATS8snumeric545 unique values
0 missing
ATS8pnumeric559 unique values
0 missing
ATS8mnumeric535 unique values
0 missing
ATS8inumeric567 unique values
0 missing
ATS6snumeric515 unique values
0 missing
ATS7vnumeric535 unique values
0 missing
ATS7snumeric540 unique values
0 missing
ATS7pnumeric541 unique values
0 missing
ATS7mnumeric537 unique values
0 missing
ATS7inumeric550 unique values
0 missing
ATS7enumeric536 unique values
0 missing
ATS6vnumeric520 unique values
0 missing
P_VSA_e_3numeric257 unique values
0 missing
AMWnumeric517 unique values
0 missing
AMRnumeric633 unique values
0 missing
ALOGP2numeric630 unique values
0 missing
ALOGPnumeric593 unique values
0 missing
AECCnumeric498 unique values
0 missing
AACnumeric369 unique values
0 missing
Eig03_AEA.ed.numeric446 unique values
0 missing
nPyrazinesnumeric2 unique values
0 missing
ARRnumeric184 unique values
0 missing
ATSC4pnumeric639 unique values
0 missing
P_VSA_i_3numeric388 unique values
0 missing
PHInumeric572 unique values
0 missing
Chi1_EA.dm.numeric585 unique values
0 missing
MATS1vnumeric165 unique values
0 missing
ATSC3mnumeric641 unique values
0 missing
Chi0_EA.dm.numeric575 unique values
0 missing
nPyrrolesnumeric3 unique values
0 missing
ATS2inumeric468 unique values
0 missing
ATS3pnumeric467 unique values
0 missing
ATS3mnumeric465 unique values
0 missing
ATS3inumeric483 unique values
0 missing
ATS3enumeric474 unique values
0 missing
ATS2vnumeric447 unique values
0 missing
ATS2snumeric499 unique values
0 missing
ATS2pnumeric459 unique values
0 missing
ATS2mnumeric455 unique values
0 missing
molecule_id (row identifier)nominal662 unique values
0 missing
ATS2enumeric466 unique values
0 missing
ATS1vnumeric435 unique values
0 missing
ATS1snumeric458 unique values
0 missing
ATS1pnumeric435 unique values
0 missing
ATS1mnumeric439 unique values
0 missing
ATS1inumeric446 unique values
0 missing
ATS1enumeric452 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
662
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.
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
98.59
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.41
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.17
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
3.71
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
-0.96
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.83
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.38
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
-0.26
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
5.99
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.63
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
0.25
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.61
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.74
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
10.95
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.11
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
20.53
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
242.45
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
3.64
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
85.48
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
3.17
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
-0.24
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
3.01
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.26
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.04
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
-2.83
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
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-CHEMBL4121
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4121
0 runs - estimation_procedure: 50 times Clustering
Define a new task