Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792

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: CHEMBL1792 (TID: 11265), and it has 740 rows and 67 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.

69 features

pXC50 (target)numeric385 unique values
0 missing
molecule_id (row identifier)nominal740 unique values
0 missing
N.067numeric4 unique values
0 missing
nRNHRnumeric4 unique values
0 missing
MAXDPnumeric530 unique values
0 missing
SsCH3numeric485 unique values
0 missing
ATSC4pnumeric554 unique values
0 missing
SpMin8_Bh.p.numeric261 unique values
0 missing
SpMax8_Bh.i.numeric268 unique values
0 missing
SpMin8_Bh.i.numeric256 unique values
0 missing
SpMax8_Bh.e.numeric274 unique values
0 missing
SpMin8_Bh.e.numeric259 unique values
0 missing
MPC08numeric269 unique values
0 missing
SpMin8_Bh.v.numeric258 unique values
0 missing
SpMax8_Bh.v.numeric270 unique values
0 missing
MPC07numeric248 unique values
0 missing
MPC10numeric297 unique values
0 missing
SpMax8_Bh.p.numeric277 unique values
0 missing
Wapnumeric484 unique values
0 missing
NssCH2numeric27 unique values
0 missing
ATS1pnumeric411 unique values
0 missing
ATS2pnumeric431 unique values
0 missing
Chi0_EA.dm.numeric441 unique values
0 missing
Xtnumeric97 unique values
0 missing
SpMaxA_EA.ed.numeric177 unique values
0 missing
P_VSA_LogP_7numeric148 unique values
0 missing
ATSC8pnumeric583 unique values
0 missing
P_VSA_LogP_4numeric152 unique values
0 missing
SpMin7_Bh.m.numeric231 unique values
0 missing
Chi1_EA.dm.numeric466 unique values
0 missing
MPC09numeric291 unique values
0 missing
ATSC6pnumeric564 unique values
0 missing
X1MulPernumeric517 unique values
0 missing
ATSC8vnumeric582 unique values
0 missing
Spnumeric493 unique values
0 missing
ATSC1pnumeric493 unique values
0 missing
ATS5pnumeric457 unique values
0 missing
TPCnumeric422 unique values
0 missing
ISIZnumeric151 unique values
0 missing
nATnumeric151 unique values
0 missing
ATS1vnumeric407 unique values
0 missing
nBTnumeric153 unique values
0 missing
ATS1enumeric402 unique values
0 missing
ATS6pnumeric457 unique values
0 missing
ATS5enumeric422 unique values
0 missing
ATS5inumeric434 unique values
0 missing
ATS6enumeric435 unique values
0 missing
ATS6inumeric441 unique values
0 missing
GGI1numeric52 unique values
0 missing
SpMax8_Bh.m.numeric297 unique values
0 missing
P_VSA_MR_2numeric219 unique values
0 missing
ATS8inumeric449 unique values
0 missing
SpMaxA_AEA.dm.numeric98 unique values
0 missing
ATSC2mnumeric528 unique values
0 missing
nHnumeric93 unique values
0 missing
ATSC1vnumeric497 unique values
0 missing
nOHpnumeric4 unique values
0 missing
ATSC1mnumeric502 unique values
0 missing
NaasCnumeric11 unique values
0 missing
SpMin4_Bh.p.numeric153 unique values
0 missing
ATSC8mnumeric586 unique values
0 missing
P_VSA_e_1numeric79 unique values
0 missing
P_VSA_m_1numeric79 unique values
0 missing
P_VSA_s_2numeric101 unique values
0 missing
P_VSA_v_1numeric79 unique values
0 missing
CIC0numeric420 unique values
0 missing
ATSC5mnumeric573 unique values
0 missing
SpMin7_Bh.p.numeric222 unique values
0 missing
P_VSA_p_1numeric111 unique values
0 missing
Show all 69 features

62 properties

NumberOfInstances
740
Number of instances (rows) of the dataset.
NumberOfFeatures
69
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
68
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
3.5
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
1.74
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
4588.88
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.83
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.41
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.08
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
0.11
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.09
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.06
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.18
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
5880.07
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
0.04
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-0.91
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.77
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
67.95
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.06
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
305435.52
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
1.68
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
98.55
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
58.88
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.68
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.45
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.63
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.63
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
397029.67
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.65
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
26.47
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-CHEMBL1792
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1792
0 runs - estimation_procedure: 50 times Clustering
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