Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703

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: CHEMBL3703 (TID: 100037), and it has 17 rows and 299 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.

301 features

pXC50 (target)numeric13 unique values
0 missing
molecule_id (row identifier)nominal17 unique values
0 missing
BIC2numeric15 unique values
0 missing
ATS4snumeric15 unique values
0 missing
BIC3numeric13 unique values
0 missing
ATS6snumeric15 unique values
0 missing
BIC4numeric15 unique values
0 missing
ATSC2mnumeric15 unique values
0 missing
BIC5numeric15 unique values
0 missing
DLS_06numeric5 unique values
0 missing
BLInumeric15 unique values
0 missing
DLS_consnumeric12 unique values
0 missing
BLTA96numeric15 unique values
0 missing
Eig06_EA.ri.numeric14 unique values
0 missing
BLTD48numeric15 unique values
0 missing
GATS5snumeric15 unique values
0 missing
BLTF96numeric15 unique values
0 missing
MATS3enumeric15 unique values
0 missing
Br.094numeric4 unique values
0 missing
MATS3snumeric15 unique values
0 missing
C.numeric14 unique values
0 missing
P_VSA_i_3numeric14 unique values
0 missing
C.001numeric2 unique values
0 missing
SpDiam_EA.bo.numeric12 unique values
0 missing
C.002numeric5 unique values
0 missing
SsOHnumeric15 unique values
0 missing
C.005numeric3 unique values
0 missing
ZM1MulPernumeric15 unique values
0 missing
C.006numeric4 unique values
0 missing
SAdonnumeric14 unique values
0 missing
C.008numeric4 unique values
0 missing
TIEnumeric15 unique values
0 missing
C.009numeric2 unique values
0 missing
ATSC4inumeric15 unique values
0 missing
C.011numeric2 unique values
0 missing
ATSC5inumeric15 unique values
0 missing
C.012numeric3 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
C.016numeric3 unique values
0 missing
P_VSA_MR_2numeric12 unique values
0 missing
C.017numeric2 unique values
0 missing
ATSC3snumeric15 unique values
0 missing
C.018numeric2 unique values
0 missing
SpMax5_Bh.s.numeric14 unique values
0 missing
C.019numeric2 unique values
0 missing
SpMax7_Bh.s.numeric12 unique values
0 missing
C.024numeric8 unique values
0 missing
VARnumeric14 unique values
0 missing
C.025numeric4 unique values
0 missing
ATSC1enumeric15 unique values
0 missing
C.026numeric5 unique values
0 missing
GGI10numeric14 unique values
0 missing
C.027numeric2 unique values
0 missing
AECCnumeric14 unique values
0 missing
C.028numeric3 unique values
0 missing
DECCnumeric14 unique values
0 missing
C.033numeric2 unique values
0 missing
HVcpxnumeric13 unique values
0 missing
C.034numeric3 unique values
0 missing
ICRnumeric14 unique values
0 missing
C.038numeric3 unique values
0 missing
IDEnumeric14 unique values
0 missing
C.040numeric3 unique values
0 missing
MSDnumeric14 unique values
0 missing
C.044numeric2 unique values
0 missing
ATS3pnumeric15 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
ATS3vnumeric15 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
ATS4pnumeric15 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
ATSC4pnumeric15 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
GATS4inumeric13 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
GATS6inumeric14 unique values
0 missing
CATS2D_01_LLnumeric12 unique values
0 missing
ATS1snumeric15 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
ATSC7enumeric15 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
ATSC8snumeric15 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CENTnumeric14 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
Chi1_EA.ed.numeric14 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
CSInumeric14 unique values
0 missing
Dznumeric15 unique values
0 missing
ECCnumeric14 unique values
0 missing
Eig08_AEA.ri.numeric15 unique values
0 missing
Eig08_EAnumeric14 unique values
0 missing
Eig08_EA.ri.numeric14 unique values
0 missing
Eta_epsinumeric15 unique values
0 missing
IACnumeric15 unique values
0 missing
IDETnumeric14 unique values
0 missing
IDMTnumeric14 unique values
0 missing
LPRSnumeric14 unique values
0 missing
MDDDnumeric14 unique values
0 missing
Psi_i_snumeric15 unique values
0 missing
P_VSA_s_6numeric15 unique values
0 missing
P_VSA_v_2numeric15 unique values
0 missing
S0Knumeric13 unique values
0 missing
SAaccnumeric15 unique values
0 missing
SM02_AEA.dm.numeric14 unique values
0 missing
SMTInumeric14 unique values
0 missing
SMTIVnumeric15 unique values
0 missing
SPInumeric14 unique values
0 missing
SpMax4_Bh.e.numeric14 unique values
0 missing
SpMax4_Bh.v.numeric14 unique values
0 missing
SpMax6_Bh.s.numeric15 unique values
0 missing
SpMax8_Bh.m.numeric15 unique values
0 missing
SpMax8_Bh.s.numeric15 unique values
0 missing
SpMaxA_AEA.dm.numeric14 unique values
0 missing
SpMaxA_EA.ri.numeric12 unique values
0 missing
TIC0numeric15 unique values
0 missing
UNIPnumeric14 unique values
0 missing
X1Madnumeric15 unique values
0 missing
Xunumeric14 unique values
0 missing
Eta_betanumeric13 unique values
0 missing
IC1numeric15 unique values
0 missing
P_VSA_i_4numeric13 unique values
0 missing
X.numeric12 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS7mnumeric14 unique values
0 missing
ATSC6mnumeric15 unique values
0 missing
CATS2D_09_DAnumeric4 unique values
0 missing
cRo5numeric2 unique values
0 missing
DLS_01numeric4 unique values
0 missing
DLS_02numeric5 unique values
0 missing
DLS_03numeric3 unique values
0 missing
H.050numeric7 unique values
0 missing
Hynumeric15 unique values
0 missing
nHDonnumeric7 unique values
0 missing
PDInumeric15 unique values
0 missing
TPSA.NO.numeric14 unique values
0 missing
GATS3snumeric15 unique values
0 missing
GATS7enumeric15 unique values
0 missing
LLS_02numeric4 unique values
0 missing
MATS6mnumeric15 unique values
0 missing
MAXDNnumeric15 unique values
0 missing
P_VSA_e_5numeric12 unique values
0 missing
TPSA.Tot.numeric14 unique values
0 missing
ZM1Pernumeric15 unique values
0 missing
ZM1Vnumeric15 unique values
0 missing
ATS7snumeric15 unique values
0 missing
ATS8snumeric15 unique values
0 missing
ATSC4snumeric15 unique values
0 missing
ATSC7snumeric15 unique values
0 missing
BACnumeric9 unique values
0 missing
BIDnumeric13 unique values
0 missing
Chi0_AEA.bo.numeric14 unique values
0 missing
Chi0_AEA.dm.numeric14 unique values
0 missing
Chi0_AEA.ed.numeric14 unique values
0 missing
Chi0_AEA.ri.numeric14 unique values
0 missing
Chi0_EAnumeric14 unique values
0 missing
Chi0_EA.ri.numeric15 unique values
0 missing
Chi1_AEA.bo.numeric14 unique values
0 missing
Chi1_AEA.dm.numeric14 unique values
0 missing
Chi1_AEA.ed.numeric14 unique values
0 missing
Chi1_AEA.ri.numeric14 unique values
0 missing
Chi1_EAnumeric14 unique values
0 missing
CIDnumeric13 unique values
0 missing
Eig08_EA.ed.numeric14 unique values
0 missing
Eig13_AEA.ri.numeric14 unique values
0 missing
Eig13_EAnumeric14 unique values
0 missing
Eig13_EA.bo.numeric14 unique values
0 missing
Eig13_EA.ed.numeric14 unique values
0 missing
Eig15_AEA.ri.numeric14 unique values
0 missing
GATS1mnumeric14 unique values
0 missing
IDDMnumeric13 unique values
0 missing
IDMnumeric14 unique values
0 missing
nSKnumeric11 unique values
0 missing
ON0numeric13 unique values
0 missing
ON1numeric14 unique values
0 missing
Psi_e_0numeric15 unique values
0 missing
Psi_e_1numeric15 unique values
0 missing
SAtotnumeric15 unique values
0 missing
SM03_AEA.ri.numeric14 unique values
0 missing
SM07_AEA.dm.numeric14 unique values
0 missing
SM08_AEA.ri.numeric14 unique values
0 missing
SpMax4_Bh.s.numeric14 unique values
0 missing
SpMax7_Bh.m.numeric15 unique values
0 missing
Uindexnumeric14 unique values
0 missing
VvdwMGnumeric15 unique values
0 missing
VvdwZAZnumeric15 unique values
0 missing
Vxnumeric15 unique values
0 missing
X0numeric13 unique values
0 missing
X1numeric14 unique values
0 missing
Chi0_EA.ed.numeric14 unique values
0 missing
Eig02_EA.dm.numeric8 unique values
0 missing
GMTInumeric14 unique values
0 missing
IVDMnumeric13 unique values
0 missing
S1Knumeric15 unique values
0 missing
SpMaxA_AEA.ri.numeric14 unique values
0 missing
X1solnumeric15 unique values
0 missing
ATSC4vnumeric15 unique values
0 missing
ATSC6vnumeric15 unique values
0 missing
ATSC7vnumeric15 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7enumeric15 unique values
0 missing
ATS7inumeric15 unique values
0 missing
ATS7pnumeric15 unique values
0 missing
ATS7vnumeric15 unique values
0 missing
ATS8enumeric14 unique values
0 missing
ATS8vnumeric15 unique values
0 missing
Chi0_EA.bo.numeric14 unique values
0 missing
DELSnumeric15 unique values
0 missing
Eig12_AEA.ri.numeric14 unique values
0 missing
Eig12_EAnumeric14 unique values
0 missing
Eig12_EA.bo.numeric14 unique values
0 missing
Eig12_EA.ed.numeric13 unique values
0 missing
Eig12_EA.ri.numeric15 unique values
0 missing
GGI9numeric13 unique values
0 missing
HDcpxnumeric14 unique values
0 missing
Psi_i_0numeric15 unique values
0 missing
Senumeric15 unique values
0 missing
SM06_AEA.dm.numeric14 unique values
0 missing
SM07_AEA.ri.numeric13 unique values
0 missing
Svnumeric15 unique values
0 missing
TIC3numeric15 unique values
0 missing
TIC4numeric15 unique values
0 missing
TIC5numeric15 unique values
0 missing
X1Kupnumeric14 unique values
0 missing
X1MulPernumeric15 unique values
0 missing
X1Pernumeric15 unique values
0 missing
AACnumeric15 unique values
0 missing
ALOGPnumeric15 unique values
0 missing
ALOGP2numeric15 unique values
0 missing
AMRnumeric15 unique values
0 missing
AMWnumeric15 unique values
0 missing
ARRnumeric13 unique values
0 missing
ATS1enumeric15 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric14 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
ATS2enumeric15 unique values
0 missing
ATS2inumeric15 unique values
0 missing
ATS2mnumeric15 unique values
0 missing
ATS2snumeric15 unique values
0 missing
ATS2vnumeric15 unique values
0 missing
ATS3enumeric15 unique values
0 missing
ATS3inumeric15 unique values
0 missing
ATS3mnumeric15 unique values
0 missing
ATS3snumeric15 unique values
0 missing
ATS4enumeric15 unique values
0 missing
ATS4inumeric15 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4vnumeric15 unique values
0 missing
ATS5enumeric15 unique values
0 missing
ATS5inumeric15 unique values
0 missing
ATS5mnumeric15 unique values
0 missing
ATS5pnumeric15 unique values
0 missing
ATS5snumeric13 unique values
0 missing
ATS5vnumeric15 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric15 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric15 unique values
0 missing
ATS8inumeric15 unique values
0 missing
ATS8mnumeric15 unique values
0 missing
ATS8pnumeric15 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2enumeric15 unique values
0 missing
ATSC2inumeric15 unique values
0 missing
ATSC2pnumeric15 unique values
0 missing
ATSC2snumeric15 unique values
0 missing
ATSC2vnumeric15 unique values
0 missing
ATSC3enumeric15 unique values
0 missing
ATSC3inumeric15 unique values
0 missing
ATSC3mnumeric15 unique values
0 missing
ATSC3pnumeric15 unique values
0 missing
ATSC3vnumeric15 unique values
0 missing
ATSC4enumeric15 unique values
0 missing
ATSC4mnumeric15 unique values
0 missing
ATSC5enumeric15 unique values
0 missing
ATSC5mnumeric15 unique values
0 missing
ATSC5pnumeric15 unique values
0 missing
ATSC5snumeric15 unique values
0 missing
ATSC5vnumeric15 unique values
0 missing
ATSC6enumeric15 unique values
0 missing
ATSC6inumeric15 unique values
0 missing
ATSC6pnumeric15 unique values
0 missing
ATSC6snumeric15 unique values
0 missing
ATSC7inumeric15 unique values
0 missing
ATSC7mnumeric15 unique values
0 missing
ATSC7pnumeric15 unique values
0 missing
ATSC8enumeric15 unique values
0 missing
ATSC8inumeric15 unique values
0 missing
ATSC8mnumeric15 unique values
0 missing
ATSC8pnumeric15 unique values
0 missing
ATSC8vnumeric15 unique values
0 missing
BBInumeric13 unique values
0 missing
BIC0numeric13 unique values
0 missing
BIC1numeric15 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
17
Number of instances (rows) of the dataset.
NumberOfFeatures
301
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
300
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
17.71
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.13
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
0.63
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.35
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
139.38
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
0.72
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.73
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.71
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.11
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
23151.38
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
1.44
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
99.67
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
17.29
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.33
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.12
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
1.15
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
13451.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.56
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.4
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
0.99
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
0.84
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
270.78
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.3
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.39
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.28
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-CHEMBL3703
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3703
0 runs - estimation_procedure: 50 times Clustering
Define a new task