Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378

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: CHEMBL5378 (TID: 12723), and it has 136 rows and 64 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.

66 features

pXC50 (target)numeric98 unique values
0 missing
molecule_id (row identifier)nominal136 unique values
0 missing
S2Knumeric106 unique values
0 missing
S3Knumeric117 unique values
0 missing
SpMAD_AEA.dm.numeric86 unique values
0 missing
X2Anumeric55 unique values
0 missing
PHInumeric106 unique values
0 missing
X0Avnumeric79 unique values
0 missing
DBInumeric58 unique values
0 missing
SpMin8_Bh.p.numeric103 unique values
0 missing
P_VSA_MR_1numeric47 unique values
0 missing
ATSC1vnumeric105 unique values
0 missing
ATSC2vnumeric109 unique values
0 missing
SpMin7_Bh.s.numeric93 unique values
0 missing
MATS2vnumeric89 unique values
0 missing
NssCH2numeric23 unique values
0 missing
SpMin7_Bh.p.numeric86 unique values
0 missing
SpMin7_Bh.i.numeric90 unique values
0 missing
RBNnumeric34 unique values
0 missing
ON1Vnumeric115 unique values
0 missing
P_VSA_e_1numeric50 unique values
0 missing
P_VSA_LogP_7numeric56 unique values
0 missing
P_VSA_m_1numeric49 unique values
0 missing
P_VSA_p_1numeric52 unique values
0 missing
P_VSA_s_2numeric57 unique values
0 missing
P_VSA_v_1numeric49 unique values
0 missing
MCDnumeric75 unique values
0 missing
GATS4mnumeric108 unique values
0 missing
nRCOOHnumeric5 unique values
0 missing
AACnumeric97 unique values
0 missing
AECCnumeric118 unique values
0 missing
ALOGPnumeric111 unique values
0 missing
ALOGP2numeric112 unique values
0 missing
AMRnumeric112 unique values
0 missing
AMWnumeric103 unique values
0 missing
ARRnumeric57 unique values
0 missing
ATS1enumeric102 unique values
0 missing
ATS1inumeric102 unique values
0 missing
ATS1mnumeric103 unique values
0 missing
ATS1pnumeric104 unique values
0 missing
ATS1snumeric109 unique values
0 missing
ATS1vnumeric98 unique values
0 missing
ATS2enumeric104 unique values
0 missing
ATS2inumeric106 unique values
0 missing
ATS2mnumeric102 unique values
0 missing
ATS2pnumeric107 unique values
0 missing
ATS2snumeric112 unique values
0 missing
ATS2vnumeric106 unique values
0 missing
ATS3enumeric110 unique values
0 missing
ATS3inumeric108 unique values
0 missing
ATS3mnumeric114 unique values
0 missing
ATS3pnumeric118 unique values
0 missing
ATS3snumeric121 unique values
0 missing
ATS3vnumeric118 unique values
0 missing
ATS4enumeric119 unique values
0 missing
ATS4inumeric113 unique values
0 missing
ATS4mnumeric120 unique values
0 missing
ATS4pnumeric124 unique values
0 missing
ATS4snumeric121 unique values
0 missing
ATS4vnumeric118 unique values
0 missing
ATS5enumeric125 unique values
0 missing
ATS5inumeric122 unique values
0 missing
ATS5mnumeric120 unique values
0 missing
ATS5pnumeric120 unique values
0 missing
ATS5snumeric123 unique values
0 missing
ATS5vnumeric122 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
136
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
4.06
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
0.23
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
53.95
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.44
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
0.17
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
-0.21
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.49
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.01
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.01
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
35.71
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
-0.15
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.43
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.56
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
4.62
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.08
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
436.54
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
0.99
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
10.86
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.25
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.6
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.68
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
302.46
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.9
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
6.25
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-CHEMBL5378
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5378
0 runs - estimation_procedure: 50 times Clustering
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