Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1987 (TID: 140), and it has 176 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)numeric123 unique values
0 missing
molecule_id (row identifier)nominal176 unique values
0 missing
GGI10numeric93 unique values
0 missing
H.053numeric3 unique values
0 missing
P_VSA_MR_3numeric11 unique values
0 missing
MATS1enumeric104 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
SAdonnumeric19 unique values
0 missing
ECCnumeric107 unique values
0 missing
CATS2D_05_DLnumeric10 unique values
0 missing
SsssCHnumeric108 unique values
0 missing
C.008numeric5 unique values
0 missing
nROHnumeric6 unique values
0 missing
NsOHnumeric6 unique values
0 missing
NsssCHnumeric7 unique values
0 missing
P_VSA_e_5numeric41 unique values
0 missing
Hynumeric96 unique values
0 missing
P_VSA_LogP_3numeric57 unique values
0 missing
H.050numeric5 unique values
0 missing
nHDonnumeric5 unique values
0 missing
P_VSA_m_3numeric64 unique values
0 missing
IC5numeric117 unique values
0 missing
GATS1snumeric116 unique values
0 missing
P_VSA_s_6numeric84 unique values
0 missing
N.numeric36 unique values
0 missing
S2Knumeric131 unique values
0 missing
SpMin4_Bh.m.numeric96 unique values
0 missing
VvdwZAZnumeric132 unique values
0 missing
S1Knumeric125 unique values
0 missing
Spnumeric130 unique values
0 missing
SdOnumeric152 unique values
0 missing
VvdwMGnumeric129 unique values
0 missing
Vxnumeric129 unique values
0 missing
MCDnumeric70 unique values
0 missing
VARnumeric80 unique values
0 missing
ICRnumeric101 unique values
0 missing
nNnumeric6 unique values
0 missing
P_VSA_e_3numeric29 unique values
0 missing
CATS2D_05_ALnumeric21 unique values
0 missing
CSInumeric111 unique values
0 missing
S3Knumeric139 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
HVcpxnumeric113 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
Eta_betaP_Anumeric96 unique values
0 missing
SAtotnumeric135 unique values
0 missing
PHInumeric132 unique values
0 missing
CATS2D_09_DLnumeric8 unique values
0 missing
MDDDnumeric123 unique values
0 missing
SpMaxA_EA.bo.numeric58 unique values
0 missing
MSDnumeric120 unique values
0 missing
ATSC1pnumeric134 unique values
0 missing
UNIPnumeric81 unique values
0 missing
AECCnumeric112 unique values
0 missing
IDEnumeric109 unique values
0 missing
nRCONR2numeric2 unique values
0 missing
RDCHInumeric117 unique values
0 missing
O.056numeric6 unique values
0 missing
SpMax5_Bh.s.numeric70 unique values
0 missing
IC4numeric116 unique values
0 missing
Svnumeric132 unique values
0 missing
ON0numeric67 unique values
0 missing
SsssNnumeric38 unique values
0 missing
nOHsnumeric4 unique values
0 missing
CATS2D_06_ALnumeric17 unique values
0 missing
Uindexnumeric122 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
176
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
1.34
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
0.43
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
68.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.06
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.67
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.1
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
-0.12
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.38
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.39
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.41
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
17.64
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
0.48
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.7
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.87
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
3.39
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.79
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
869.98
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
2.12
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
37.56
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.57
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
1.65
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
0.99
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
260.71
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.11
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
13.13
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-CHEMBL1987
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1987
0 runs - estimation_procedure: 50 times Clustering
Define a new task