Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL1903 (TID: 113), and it has 95 rows and 60 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.

62 features

pXC50 (target)numeric77 unique values
0 missing
molecule_id (row identifier)nominal95 unique values
0 missing
ATS2pnumeric64 unique values
0 missing
X5solnumeric50 unique values
0 missing
H.051numeric6 unique values
0 missing
ATSC2pnumeric65 unique values
0 missing
GATS2vnumeric58 unique values
0 missing
ATS1pnumeric54 unique values
0 missing
TPSA.Tot.numeric17 unique values
0 missing
MATS1mnumeric37 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
ATSC2mnumeric66 unique values
0 missing
ATSC5pnumeric76 unique values
0 missing
MATS5inumeric63 unique values
0 missing
SpMin8_Bh.m.numeric48 unique values
0 missing
ATS4pnumeric65 unique values
0 missing
Eig15_EA.ed.numeric47 unique values
0 missing
SM10_AEA.ri.numeric47 unique values
0 missing
ATS3pnumeric67 unique values
0 missing
ATS5pnumeric73 unique values
0 missing
X3Anumeric27 unique values
0 missing
X4Anumeric23 unique values
0 missing
ATSC3pnumeric74 unique values
0 missing
ZM2Madnumeric70 unique values
0 missing
ATS2inumeric63 unique values
0 missing
X5Anumeric21 unique values
0 missing
MWC07numeric58 unique values
0 missing
SpMin2_Bh.p.numeric44 unique values
0 missing
Rperimnumeric13 unique values
0 missing
GATS4pnumeric63 unique values
0 missing
ATSC8mnumeric74 unique values
0 missing
Chi1_EA.dm.numeric61 unique values
0 missing
SpDiam_EA.bo.numeric36 unique values
0 missing
GATS5enumeric72 unique values
0 missing
TWCnumeric57 unique values
0 missing
ATSC3mnumeric75 unique values
0 missing
CATS2D_08_NLnumeric5 unique values
0 missing
CATS2D_09_DLnumeric5 unique values
0 missing
nR06numeric6 unique values
0 missing
Spnumeric57 unique values
0 missing
X0vnumeric58 unique values
0 missing
X1solnumeric41 unique values
0 missing
ATS4vnumeric77 unique values
0 missing
SpMax4_Bh.e.numeric41 unique values
0 missing
SpMax4_Bh.i.numeric48 unique values
0 missing
MWC08numeric58 unique values
0 missing
MWC09numeric58 unique values
0 missing
SRW10numeric57 unique values
0 missing
SpMin1_Bh.s.numeric22 unique values
0 missing
SpMin4_Bh.m.numeric48 unique values
0 missing
SpMin4_Bh.v.numeric46 unique values
0 missing
GATS3enumeric68 unique values
0 missing
C.024numeric13 unique values
0 missing
Eta_betaPnumeric16 unique values
0 missing
NaaCHnumeric12 unique values
0 missing
nCarnumeric8 unique values
0 missing
nCsp2numeric13 unique values
0 missing
P_VSA_MR_6numeric43 unique values
0 missing
P_VSA_e_2numeric63 unique values
0 missing
SpMin5_Bh.s.numeric28 unique values
0 missing
VvdwMGnumeric57 unique values
0 missing
Vxnumeric57 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
95
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
7.13
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.45
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
122.12
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.91
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.86
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.4
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
7.47
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
27.76
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.81
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.19
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
2.93
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.65
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.68
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.8
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
7.74
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.19
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.61
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.57
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
61.25
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.19
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
526.76
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
12.95
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
15.02
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.93
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1903
0 runs - estimation_procedure: 50 times Clustering
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