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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211

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: CHEMBL211 (TID: 47), and it has 1953 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)numeric1058 unique values
0 missing
X0solnumeric877 unique values
0 missing
ATS3pnumeric937 unique values
0 missing
ATS4vnumeric1001 unique values
0 missing
SpMin2_Bh.v.numeric335 unique values
0 missing
ATS4mnumeric1015 unique values
0 missing
Eta_alphanumeric644 unique values
0 missing
ATSC8mnumeric1699 unique values
0 missing
ATS5vnumeric1023 unique values
0 missing
ATS1vnumeric817 unique values
0 missing
ATSC7pnumeric1670 unique values
0 missing
ATSC3mnumeric1684 unique values
0 missing
ATSC1vnumeric1324 unique values
0 missing
ATSC4vnumeric1686 unique values
0 missing
X5vnumeric1480 unique values
0 missing
X1solnumeric1152 unique values
0 missing
ATSC5mnumeric1740 unique values
0 missing
ATSC8pnumeric1664 unique values
0 missing
ATS4pnumeric998 unique values
0 missing
ATS5pnumeric1047 unique values
0 missing
SpMax3_Bh.i.numeric447 unique values
0 missing
VvdwZAZnumeric1338 unique values
0 missing
O.058numeric9 unique values
0 missing
ATSC7mnumeric1706 unique values
0 missing
ZM1Madnumeric1504 unique values
0 missing
CATS2D_01_LLnumeric37 unique values
0 missing
ATSC5vnumeric1728 unique values
0 missing
HDcpxnumeric351 unique values
0 missing
X4vnumeric1529 unique values
0 missing
X1Kupnumeric1554 unique values
0 missing
X0vnumeric1454 unique values
0 missing
SpDiam_EA.bo.numeric566 unique values
0 missing
ATS6pnumeric1049 unique values
0 missing
ATS3vnumeric925 unique values
0 missing
ATS5mnumeric1024 unique values
0 missing
GATS8pnumeric534 unique values
0 missing
SdOnumeric1060 unique values
0 missing
ATS2pnumeric890 unique values
0 missing
ATSC6pnumeric1682 unique values
0 missing
CATS2D_07_LLnumeric40 unique values
0 missing
ATS1pnumeric817 unique values
0 missing
ATSC1pnumeric1299 unique values
0 missing
ATSC2pnumeric1508 unique values
0 missing
ATSC4pnumeric1700 unique values
0 missing
SpMax3_Bh.v.numeric533 unique values
0 missing
ATSC5pnumeric1697 unique values
0 missing
ATSC3pnumeric1623 unique values
0 missing
S.110numeric3 unique values
0 missing
NddssSnumeric3 unique values
0 missing
CATS2D_08_LLnumeric38 unique values
0 missing
P_VSA_s_1numeric5 unique values
0 missing
nS..O.2numeric3 unique values
0 missing
SddssSnumeric126 unique values
0 missing
ATS8inumeric1082 unique values
0 missing
SpMin6_Bh.s.numeric627 unique values
0 missing
ATSC4mnumeric1729 unique values
0 missing
Vxnumeric1260 unique values
0 missing
VvdwMGnumeric1260 unique values
0 missing
ATSC2vnumeric1530 unique values
0 missing
X1vnumeric1549 unique values
0 missing
AMRnumeric1641 unique values
0 missing
X4solnumeric1271 unique values
0 missing
MATS6enumeric543 unique values
0 missing
molecule_id (row identifier)nominal1953 unique values
0 missing
X2vnumeric1586 unique values
0 missing
Spnumeric1228 unique values
0 missing
P_VSA_LogP_3numeric218 unique values
0 missing
SpMax3_Bh.e.numeric466 unique values
0 missing
nSnumeric5 unique values
0 missing
DBInumeric90 unique values
0 missing
ATSC3vnumeric1658 unique values
0 missing
Show all 71 features

62 properties

NumberOfInstances
1953
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
1.4
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
3.73
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
-0.68
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.44
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
2.69
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
7.63
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
0.85
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
3.03
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
4.6
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
15.65
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
1.25
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
6.66
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.32
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
31.35
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.04
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
14.73
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
538.12
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
3.78
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
188.83
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
3.65
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
0.46
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
11.72
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.46
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.33
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
-3.69
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.09
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-CHEMBL211
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL211
0 runs - estimation_procedure: 50 times Clustering
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