Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL6044 (TID: 102423), and it has 62 rows and 292 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.

294 features

pXC50 (target)numeric52 unique values
0 missing
molecule_id (row identifier)nominal62 unique values
0 missing
CATS2D_09_ALnumeric13 unique values
0 missing
SssNHnumeric15 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
SpMin6_Bh.p.numeric47 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
SpMin6_Bh.v.numeric44 unique values
0 missing
CATS2D_09_DLnumeric13 unique values
0 missing
SpMax6_Bh.m.numeric47 unique values
0 missing
CATS2D_09_LLnumeric18 unique values
0 missing
ZM1Madnumeric51 unique values
0 missing
CENTnumeric55 unique values
0 missing
ZM2Madnumeric58 unique values
0 missing
Chi0_AEA.bo.numeric50 unique values
0 missing
ATSC5enumeric56 unique values
0 missing
Chi0_AEA.dm.numeric50 unique values
0 missing
Eta_F_Anumeric52 unique values
0 missing
Chi0_AEA.ed.numeric50 unique values
0 missing
Eig07_AEA.dm.numeric57 unique values
0 missing
Chi0_AEA.ri.numeric50 unique values
0 missing
P_VSA_m_2numeric49 unique values
0 missing
Chi0_EAnumeric50 unique values
0 missing
SpMax7_Bh.m.numeric52 unique values
0 missing
Chi0_EA.bo.numeric52 unique values
0 missing
SpMax8_Bh.m.numeric49 unique values
0 missing
Chi0_EA.ed.numeric56 unique values
0 missing
X2solnumeric56 unique values
0 missing
Chi0_EA.ri.numeric58 unique values
0 missing
Chi0_EA.dm.numeric52 unique values
0 missing
Chi1_AEA.bo.numeric55 unique values
0 missing
DBInumeric26 unique values
0 missing
Chi1_AEA.dm.numeric55 unique values
0 missing
ATS5mnumeric56 unique values
0 missing
Chi1_AEA.ed.numeric55 unique values
0 missing
Eta_FLnumeric53 unique values
0 missing
Chi1_AEA.ri.numeric55 unique values
0 missing
GMTIVnumeric58 unique values
0 missing
Chi1_EAnumeric55 unique values
0 missing
Psi_i_snumeric51 unique values
0 missing
Chi1_EA.bo.numeric56 unique values
0 missing
ZM1Kupnumeric52 unique values
0 missing
Chi1_EA.dm.numeric51 unique values
0 missing
ZM1MulPernumeric59 unique values
0 missing
Chi1_EA.ed.numeric56 unique values
0 missing
ZM1Pernumeric59 unique values
0 missing
Chi1_EA.ri.numeric59 unique values
0 missing
ZM1Vnumeric49 unique values
0 missing
CIC0numeric48 unique values
0 missing
ZM2Kupnumeric56 unique values
0 missing
CIC1numeric52 unique values
0 missing
ZM2MulPernumeric59 unique values
0 missing
CIC2numeric56 unique values
0 missing
ZM2Pernumeric59 unique values
0 missing
CIC3numeric49 unique values
0 missing
ZM2Vnumeric50 unique values
0 missing
CIC4numeric44 unique values
0 missing
P_VSA_s_5numeric5 unique values
0 missing
CIC5numeric44 unique values
0 missing
AECCnumeric52 unique values
0 missing
CIDnumeric43 unique values
0 missing
ATS1mnumeric48 unique values
0 missing
Cl.089numeric4 unique values
0 missing
ATS2snumeric56 unique values
0 missing
CMC.50numeric2 unique values
0 missing
DECCnumeric52 unique values
0 missing
CMC.80numeric2 unique values
0 missing
HVcpxnumeric56 unique values
0 missing
cRo5numeric2 unique values
0 missing
ICRnumeric44 unique values
0 missing
CSInumeric51 unique values
0 missing
IDEnumeric56 unique values
0 missing
D.Dtr05numeric33 unique values
0 missing
MSDnumeric56 unique values
0 missing
D.Dtr06numeric54 unique values
0 missing
S0Knumeric39 unique values
0 missing
SpMax4_Bh.m.numeric49 unique values
0 missing
SpMax6_Bh.e.numeric39 unique values
0 missing
SpMax6_Bh.i.numeric36 unique values
0 missing
SpMax7_Bh.e.numeric51 unique values
0 missing
SpMax7_Bh.i.numeric52 unique values
0 missing
DLS_consnumeric25 unique values
0 missing
SpMin7_Bh.p.numeric43 unique values
0 missing
SpMin7_Bh.v.numeric47 unique values
0 missing
ATSC5snumeric59 unique values
0 missing
ATS2mnumeric51 unique values
0 missing
Eig04_AEA.ri.numeric54 unique values
0 missing
Eig05_AEA.bo.numeric47 unique values
0 missing
Eig05_EA.ed.numeric50 unique values
0 missing
SM14_AEA.dm.numeric50 unique values
0 missing
SPInumeric56 unique values
0 missing
Eig08_EA.bo.numeric52 unique values
0 missing
Eig10_EA.bo.numeric46 unique values
0 missing
ATS1snumeric55 unique values
0 missing
ATS3mnumeric56 unique values
0 missing
ATS4mnumeric59 unique values
0 missing
Dznumeric44 unique values
0 missing
Eig15_AEA.bo.numeric37 unique values
0 missing
Eig15_EA.bo.numeric41 unique values
0 missing
Eta_betanumeric45 unique values
0 missing
Eta_betaPnumeric15 unique values
0 missing
Eta_Fnumeric59 unique values
0 missing
HDcpxnumeric48 unique values
0 missing
IDDMnumeric48 unique values
0 missing
IDMnumeric54 unique values
0 missing
piPC01numeric33 unique values
0 missing
piPC02numeric40 unique values
0 missing
Psi_e_0numeric59 unique values
0 missing
Psi_e_1numeric59 unique values
0 missing
RDSQnumeric56 unique values
0 missing
SCBOnumeric33 unique values
0 missing
SM02_AEA.bo.numeric45 unique values
0 missing
SM02_EA.bo.numeric40 unique values
0 missing
SMTIVnumeric59 unique values
0 missing
SpAD_AEA.bo.numeric56 unique values
0 missing
SpAD_AEA.ri.numeric59 unique values
0 missing
SpAD_EAnumeric56 unique values
0 missing
SpAD_EA.bo.numeric56 unique values
0 missing
SpAD_EA.ri.numeric59 unique values
0 missing
Uinumeric15 unique values
0 missing
X4solnumeric56 unique values
0 missing
X5solnumeric56 unique values
0 missing
AACnumeric47 unique values
0 missing
ALOGPnumeric52 unique values
0 missing
ALOGP2numeric52 unique values
0 missing
AMRnumeric52 unique values
0 missing
AMWnumeric47 unique values
0 missing
ARRnumeric35 unique values
0 missing
ATS1enumeric48 unique values
0 missing
ATS1inumeric49 unique values
0 missing
ATS1pnumeric48 unique values
0 missing
ATS1vnumeric49 unique values
0 missing
ATS2enumeric49 unique values
0 missing
ATS2inumeric50 unique values
0 missing
ATS2pnumeric51 unique values
0 missing
ATS2vnumeric52 unique values
0 missing
ATS3enumeric55 unique values
0 missing
ATS3inumeric52 unique values
0 missing
ATS3pnumeric56 unique values
0 missing
ATS3snumeric57 unique values
0 missing
ATS3vnumeric55 unique values
0 missing
ATS4enumeric57 unique values
0 missing
ATS4inumeric53 unique values
0 missing
ATS4pnumeric56 unique values
0 missing
ATS4snumeric58 unique values
0 missing
ATS4vnumeric55 unique values
0 missing
ATS5enumeric57 unique values
0 missing
ATS5inumeric54 unique values
0 missing
ATS5pnumeric59 unique values
0 missing
ATS5snumeric55 unique values
0 missing
ATS5vnumeric59 unique values
0 missing
ATS6enumeric59 unique values
0 missing
ATS6inumeric58 unique values
0 missing
ATS6mnumeric58 unique values
0 missing
ATS6pnumeric57 unique values
0 missing
ATS6snumeric57 unique values
0 missing
ATS6vnumeric58 unique values
0 missing
ATS7enumeric59 unique values
0 missing
ATS7inumeric56 unique values
0 missing
ATS7mnumeric58 unique values
0 missing
ATS7pnumeric59 unique values
0 missing
ATS7snumeric59 unique values
0 missing
ATS7vnumeric56 unique values
0 missing
ATS8enumeric59 unique values
0 missing
ATS8inumeric55 unique values
0 missing
ATS8mnumeric59 unique values
0 missing
ATS8pnumeric58 unique values
0 missing
ATS8snumeric59 unique values
0 missing
ATS8vnumeric57 unique values
0 missing
ATSC1enumeric42 unique values
0 missing
ATSC1inumeric48 unique values
0 missing
ATSC1mnumeric48 unique values
0 missing
ATSC1pnumeric48 unique values
0 missing
ATSC1snumeric56 unique values
0 missing
ATSC1vnumeric48 unique values
0 missing
ATSC2enumeric49 unique values
0 missing
ATSC2inumeric51 unique values
0 missing
ATSC2mnumeric52 unique values
0 missing
ATSC2pnumeric52 unique values
0 missing
ATSC2snumeric59 unique values
0 missing
ATSC2vnumeric52 unique values
0 missing
ATSC3enumeric56 unique values
0 missing
ATSC3inumeric56 unique values
0 missing
ATSC3mnumeric58 unique values
0 missing
ATSC3pnumeric58 unique values
0 missing
ATSC3snumeric59 unique values
0 missing
ATSC3vnumeric58 unique values
0 missing
ATSC4enumeric55 unique values
0 missing
ATSC4inumeric56 unique values
0 missing
ATSC4mnumeric59 unique values
0 missing
ATSC4pnumeric59 unique values
0 missing
ATSC4snumeric59 unique values
0 missing
ATSC4vnumeric59 unique values
0 missing
ATSC5inumeric56 unique values
0 missing
ATSC5mnumeric59 unique values
0 missing
ATSC5pnumeric59 unique values
0 missing
ATSC5vnumeric59 unique values
0 missing
ATSC6enumeric58 unique values
0 missing
ATSC6inumeric59 unique values
0 missing
ATSC6mnumeric59 unique values
0 missing
ATSC6pnumeric59 unique values
0 missing
ATSC6snumeric59 unique values
0 missing
ATSC6vnumeric59 unique values
0 missing
ATSC7enumeric56 unique values
0 missing
ATSC7inumeric59 unique values
0 missing
ATSC7mnumeric59 unique values
0 missing
ATSC7pnumeric59 unique values
0 missing
ATSC7snumeric59 unique values
0 missing
ATSC7vnumeric59 unique values
0 missing
ATSC8enumeric53 unique values
0 missing
ATSC8inumeric59 unique values
0 missing
ATSC8mnumeric59 unique values
0 missing
ATSC8pnumeric59 unique values
0 missing
ATSC8snumeric59 unique values
0 missing
ATSC8vnumeric59 unique values
0 missing
BACnumeric23 unique values
0 missing
BBInumeric32 unique values
0 missing
BIC0numeric43 unique values
0 missing
BIC1numeric47 unique values
0 missing
BIC2numeric43 unique values
0 missing
BIC3numeric45 unique values
0 missing
BIC4numeric43 unique values
0 missing
BIC5numeric43 unique values
0 missing
BIDnumeric31 unique values
0 missing
BLInumeric48 unique values
0 missing
BLTA96numeric42 unique values
0 missing
BLTD48numeric43 unique values
0 missing
BLTF96numeric43 unique values
0 missing
C.numeric35 unique values
0 missing
C.001numeric6 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric9 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric3 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.017numeric3 unique values
0 missing
C.019numeric3 unique values
0 missing
C.024numeric12 unique values
0 missing
C.025numeric9 unique values
0 missing
C.026numeric8 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric3 unique values
0 missing
C.040numeric4 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric22 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric13 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric8 unique values
0 missing
CATS2D_02_LLnumeric21 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric16 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric12 unique values
0 missing
CATS2D_03_LLnumeric23 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric13 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric9 unique values
0 missing
CATS2D_04_LLnumeric19 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric14 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
CATS2D_05_DDnumeric4 unique values
0 missing
CATS2D_05_DLnumeric10 unique values
0 missing
CATS2D_05_LLnumeric21 unique values
0 missing
CATS2D_06_AAnumeric5 unique values
0 missing
CATS2D_06_ALnumeric16 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_06_DDnumeric4 unique values
0 missing
CATS2D_06_DLnumeric11 unique values
0 missing
CATS2D_06_LLnumeric19 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
CATS2D_07_ALnumeric13 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
CATS2D_07_LLnumeric21 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric12 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric14 unique values
0 missing
CATS2D_08_LLnumeric18 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
62
Number of instances (rows) of the dataset.
NumberOfFeatures
294
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
293
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
7.87
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.76
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
53189.5
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.28
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
7.81
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
1.47
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
1.03
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
358.11
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.2
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.43
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.39
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
-1.06
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.74
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.75
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.7
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
309.22
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
0.56
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.05
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.05
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
62
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.25
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
58693.56
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
-0.23
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
99.66
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
14.89
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.59
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.34
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6044
0 runs - estimation_procedure: 50 times Clustering
Define a new task