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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264

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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: CHEMBL1293264 (TID: 103697), and it has 1086 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)numeric70 unique values
0 missing
MATS1pnumeric312 unique values
0 missing
ATSC6vnumeric1035 unique values
0 missing
ATS3enumeric700 unique values
0 missing
ON1Vnumeric847 unique values
0 missing
HVcpxnumeric645 unique values
0 missing
Xindexnumeric293 unique values
0 missing
SpMin7_Bh.m.numeric529 unique values
0 missing
ATSC7vnumeric1035 unique values
0 missing
ATS2inumeric671 unique values
0 missing
BIC3numeric217 unique values
0 missing
GATS1inumeric550 unique values
0 missing
SpMin4_Bh.s.numeric551 unique values
0 missing
SpMax3_Bh.v.numeric538 unique values
0 missing
ATSC8vnumeric1030 unique values
0 missing
SpMax8_Bh.e.numeric538 unique values
0 missing
ATSC3pnumeric1008 unique values
0 missing
SIC4numeric230 unique values
0 missing
Vindexnumeric231 unique values
0 missing
AECCnumeric726 unique values
0 missing
SAdonnumeric69 unique values
0 missing
IDEnumeric677 unique values
0 missing
SpMax3_Bh.e.numeric474 unique values
0 missing
NRSnumeric7 unique values
0 missing
SpMin8_Bh.i.numeric517 unique values
0 missing
ATS8pnumeric808 unique values
0 missing
SpMax3_Bh.i.numeric444 unique values
0 missing
SpMin3_Bh.m.numeric493 unique values
0 missing
SpMax8_Bh.i.numeric546 unique values
0 missing
Rperimnumeric29 unique values
0 missing
CIC2numeric714 unique values
0 missing
SpMin8_Bh.p.numeric553 unique values
0 missing
ATSC5pnumeric1035 unique values
0 missing
SpMax3_Bh.p.numeric549 unique values
0 missing
SpMin8_Bh.v.numeric544 unique values
0 missing
BIC4numeric201 unique values
0 missing
ATSC3mnumeric1054 unique values
0 missing
P_VSA_p_1numeric101 unique values
0 missing
ICRnumeric505 unique values
0 missing
nRCONR2numeric3 unique values
0 missing
DLS_04numeric9 unique values
0 missing
CIC3numeric608 unique values
0 missing
CIC5numeric556 unique values
0 missing
CIC4numeric574 unique values
0 missing
P_VSA_MR_1numeric84 unique values
0 missing
SpMax8_Bh.p.numeric554 unique values
0 missing
MATS1inumeric457 unique values
0 missing
DLS_consnumeric53 unique values
0 missing
SpMin7_Bh.s.numeric440 unique values
0 missing
nArCONR2numeric3 unique values
0 missing
NssCH2numeric18 unique values
0 missing
H.047numeric30 unique values
0 missing
NsssNnumeric5 unique values
0 missing
C.006numeric11 unique values
0 missing
DECCnumeric664 unique values
0 missing
P_VSA_LogP_7numeric144 unique values
0 missing
SIC5numeric221 unique values
0 missing
ATSC4mnumeric1066 unique values
0 missing
SpMin6_Bh.s.numeric500 unique values
0 missing
SpMin8_Bh.s.numeric371 unique values
0 missing
DLS_05numeric3 unique values
0 missing
SpMax8_Bh.v.numeric564 unique values
0 missing
ATSC4pnumeric1031 unique values
0 missing
molecule_id (row identifier)nominal1086 unique values
0 missing
SIC3numeric242 unique values
0 missing
Yindexnumeric488 unique values
0 missing
Hynumeric423 unique values
0 missing
P_VSA_s_2numeric77 unique values
0 missing
SpMin8_Bh.m.numeric568 unique values
0 missing
P_VSA_v_1numeric47 unique values
0 missing
P_VSA_m_1numeric47 unique values
0 missing
P_VSA_e_1numeric47 unique values
0 missing
Show all 72 features

62 properties

NumberOfInstances
1086
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.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.61
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.39
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.71
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.67
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.
Quartile1SkewnessOfNumericAtts
-0.99
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
2.34
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.49
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.34
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
4.2
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
8.4
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.06
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.14
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.79
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
22.64
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.07
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
48.27
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
198.09
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
3.33
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
81.11
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
4.04
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.2
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
9.28
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.16
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.14
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.56
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293264
0 runs - estimation_procedure: 50 times Clustering
Define a new task