Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593

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: CHEMBL3593 (TID: 11231), and it has 126 rows and 62 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.

64 features

pXC50 (target)numeric113 unique values
0 missing
molecule_id (row identifier)nominal126 unique values
0 missing
MATS3snumeric84 unique values
0 missing
MATS3mnumeric79 unique values
0 missing
C.001numeric8 unique values
0 missing
P_VSA_LogP_1numeric20 unique values
0 missing
SpMin5_Bh.m.numeric67 unique values
0 missing
SsCH3numeric91 unique values
0 missing
nCpnumeric8 unique values
0 missing
SpMin7_Bh.v.numeric77 unique values
0 missing
NsCH3numeric8 unique values
0 missing
BIC4numeric66 unique values
0 missing
BIC5numeric64 unique values
0 missing
C.039numeric2 unique values
0 missing
ON0Vnumeric90 unique values
0 missing
SpMin5_Bh.e.numeric83 unique values
0 missing
P_VSA_MR_5numeric81 unique values
0 missing
SpMin7_Bh.p.numeric77 unique values
0 missing
Eig04_AEA.bo.numeric77 unique values
0 missing
GATS1enumeric93 unique values
0 missing
MATS3enumeric82 unique values
0 missing
SpMin5_Bh.p.numeric82 unique values
0 missing
SpMin5_Bh.v.numeric78 unique values
0 missing
CATS2D_02_LLnumeric23 unique values
0 missing
CATS2D_03_LLnumeric25 unique values
0 missing
GATS3snumeric101 unique values
0 missing
Eta_sh_pnumeric78 unique values
0 missing
ATSC1vnumeric103 unique values
0 missing
X5Anumeric29 unique values
0 missing
H.047numeric19 unique values
0 missing
Yindexnumeric74 unique values
0 missing
SsssNnumeric90 unique values
0 missing
SpMin7_Bh.e.numeric80 unique values
0 missing
SpMin7_Bh.i.numeric71 unique values
0 missing
Eta_C_Anumeric103 unique values
0 missing
Vindexnumeric60 unique values
0 missing
Xindexnumeric64 unique values
0 missing
ATSC2vnumeric105 unique values
0 missing
Eta_beta_Anumeric87 unique values
0 missing
nHnumeric24 unique values
0 missing
BIC1numeric76 unique values
0 missing
CIC1numeric94 unique values
0 missing
GNarnumeric57 unique values
0 missing
SpMin7_Bh.m.numeric69 unique values
0 missing
X0Anumeric44 unique values
0 missing
MCDnumeric47 unique values
0 missing
X2Anumeric41 unique values
0 missing
CATS2D_03_ALnumeric14 unique values
0 missing
CATS2D_07_ALnumeric11 unique values
0 missing
P_VSA_MR_1numeric35 unique values
0 missing
PW3numeric52 unique values
0 missing
PW5numeric39 unique values
0 missing
SIC1numeric78 unique values
0 missing
Eta_FL_Anumeric77 unique values
0 missing
ON1Vnumeric93 unique values
0 missing
P_VSA_e_1numeric28 unique values
0 missing
P_VSA_LogP_7numeric41 unique values
0 missing
P_VSA_m_1numeric28 unique values
0 missing
P_VSA_MR_6numeric79 unique values
0 missing
P_VSA_v_1numeric28 unique values
0 missing
Xunumeric82 unique values
0 missing
TPSA.Tot.numeric60 unique values
0 missing
X5solnumeric85 unique values
0 missing
P_VSA_s_2numeric35 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
126
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.69
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
1.2
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
97.14
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.01
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.06
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
0.54
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
1.88
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
38.4
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.64
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.09
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.04
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
0.65
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.51
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.42
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.6
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
11.05
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
0.44
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.22
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
20.86
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
349.02
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
2.05
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.8
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.74
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
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-CHEMBL3593
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3593
0 runs - estimation_procedure: 50 times Clustering
Define a new task