Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356

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: CHEMBL3356 (TID: 12594), and it has 1275 rows and 70 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.

72 features

pXC50 (target)numeric326 unique values
0 missing
molecule_id (row identifier)nominal1275 unique values
0 missing
Eta_Lnumeric1105 unique values
0 missing
SAtotnumeric1118 unique values
0 missing
ATS4inumeric843 unique values
0 missing
ATS4enumeric839 unique values
0 missing
VvdwMGnumeric992 unique values
0 missing
Vxnumeric992 unique values
0 missing
Eta_Cnumeric1230 unique values
0 missing
ATS3inumeric794 unique values
0 missing
SpMin8_Bh.e.numeric560 unique values
0 missing
ATS2inumeric741 unique values
0 missing
X1vnumeric1117 unique values
0 missing
ATSC5mnumeric1238 unique values
0 missing
ATS1enumeric692 unique values
0 missing
ATS5enumeric874 unique values
0 missing
ATS5inumeric881 unique values
0 missing
ATSC2inumeric824 unique values
0 missing
MDDDnumeric1006 unique values
0 missing
Xunumeric1007 unique values
0 missing
ATS2enumeric718 unique values
0 missing
IDETnumeric1037 unique values
0 missing
Svnumeric1025 unique values
0 missing
X1Kupnumeric1104 unique values
0 missing
SpMaxA_EA.bo.numeric191 unique values
0 missing
LPRSnumeric1033 unique values
0 missing
P_VSA_i_3numeric690 unique values
0 missing
ISIZnumeric83 unique values
0 missing
nATnumeric83 unique values
0 missing
TIC2numeric1126 unique values
0 missing
UNIPnumeric235 unique values
0 missing
X0vnumeric1072 unique values
0 missing
ATSC7pnumeric1185 unique values
0 missing
ATS6pnumeric893 unique values
0 missing
SpMin7_Bh.v.numeric582 unique values
0 missing
nBTnumeric88 unique values
0 missing
GMTInumeric1020 unique values
0 missing
ATSC1inumeric658 unique values
0 missing
ATS7inumeric898 unique values
0 missing
SpMin7_Bh.p.numeric587 unique values
0 missing
X2vnumeric1142 unique values
0 missing
Psi_i_0numeric1085 unique values
0 missing
SpMin8_Bh.i.numeric553 unique values
0 missing
TIC5numeric920 unique values
0 missing
SpMin5_Bh.s.numeric598 unique values
0 missing
RDCHInumeric831 unique values
0 missing
ATS5vnumeric856 unique values
0 missing
Psi_i_1numeric1144 unique values
0 missing
SpMaxA_AEA.bo.numeric215 unique values
0 missing
TIC4numeric922 unique values
0 missing
ON0Vnumeric783 unique values
0 missing
SpMax3_Bh.i.numeric476 unique values
0 missing
Eig04_AEA.ri.numeric737 unique values
0 missing
Eig14_AEA.dm.numeric744 unique values
0 missing
ATS6vnumeric876 unique values
0 missing
SpMax6_Bh.i.numeric606 unique values
0 missing
ATS1vnumeric681 unique values
0 missing
ATS5pnumeric865 unique values
0 missing
SpMaxA_EAnumeric164 unique values
0 missing
Psi_e_0numeric1124 unique values
0 missing
ATS1pnumeric664 unique values
0 missing
X0solnumeric695 unique values
0 missing
Eig04_EAnumeric648 unique values
0 missing
SM12_AEA.bo.numeric648 unique values
0 missing
ATSC5inumeric947 unique values
0 missing
ATSC4pnumeric1192 unique values
0 missing
SpMax3_Bh.e.numeric482 unique values
0 missing
X1Madnumeric1138 unique values
0 missing
SpMax6_Bh.v.numeric613 unique values
0 missing
ATSC3pnumeric1154 unique values
0 missing
X3vnumeric1145 unique values
0 missing
P_VSA_p_1numeric160 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
1275
Number of instances (rows) of the dataset.
NumberOfFeatures
72
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
71
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
ClassEntropy
Entropy of the target attribute values.
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.
Dimensionality
0.06
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
6.98
Second quartile (Median) of kurtosis 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.
MeanSkewnessOfNumericAtts
1.49
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.07
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
302.53
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
1.58
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.21
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.85
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
265.63
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.12
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
11936.11
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
18.65
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
98.61
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
27.92
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.63
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
13.69
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.62
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
18526.79
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.94
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
14.14
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
3.49
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
17.72
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
238.16
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.46
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.33
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3356
0 runs - estimation_procedure: 50 times Clustering
Define a new task