Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305

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: CHEMBL3305 (TID: 12643), and it has 105 rows and 62 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.

64 features

pXC50 (target)numeric85 unique values
0 missing
molecule_id (row identifier)nominal105 unique values
0 missing
P_VSA_p_2numeric30 unique values
0 missing
BLTA96numeric61 unique values
0 missing
BLTD48numeric63 unique values
0 missing
BLTF96numeric60 unique values
0 missing
MLOGPnumeric70 unique values
0 missing
MLOGP2numeric70 unique values
0 missing
RBFnumeric31 unique values
0 missing
P_VSA_v_2numeric34 unique values
0 missing
SAaccnumeric34 unique values
0 missing
TPSA.NO.numeric32 unique values
0 missing
TPSA.Tot.numeric32 unique values
0 missing
P_VSA_e_5numeric26 unique values
0 missing
SpMax6_Bh.s.numeric89 unique values
0 missing
P_VSA_m_3numeric30 unique values
0 missing
S3Knumeric85 unique values
0 missing
P_VSA_s_6numeric39 unique values
0 missing
nHAccnumeric8 unique values
0 missing
RBNnumeric9 unique values
0 missing
CATS2D_03_LLnumeric31 unique values
0 missing
Eta_alpha_Anumeric28 unique values
0 missing
nHetnumeric8 unique values
0 missing
SpMaxA_EA.ed.numeric55 unique values
0 missing
P_VSA_MR_2numeric39 unique values
0 missing
SpMax5_Bh.s.numeric85 unique values
0 missing
D.Dtr06numeric62 unique values
0 missing
SAdonnumeric9 unique values
0 missing
SsOHnumeric94 unique values
0 missing
DLS_02numeric4 unique values
0 missing
MATS2enumeric66 unique values
0 missing
MATS1mnumeric51 unique values
0 missing
O.numeric43 unique values
0 missing
SpMin1_Bh.e.numeric45 unique values
0 missing
nOnumeric8 unique values
0 missing
IDEnumeric59 unique values
0 missing
ATSC4snumeric98 unique values
0 missing
Menumeric37 unique values
0 missing
Psi_i_tnumeric9 unique values
0 missing
SpMax7_Bh.s.numeric81 unique values
0 missing
MATS4mnumeric81 unique values
0 missing
LOCnumeric41 unique values
0 missing
GATS5snumeric91 unique values
0 missing
MSDnumeric60 unique values
0 missing
NsOHnumeric5 unique values
0 missing
PHInumeric86 unique values
0 missing
SpMax4_Bh.s.numeric84 unique values
0 missing
ALOGPnumeric96 unique values
0 missing
ALOGP2numeric96 unique values
0 missing
GATS5mnumeric81 unique values
0 missing
X1Anumeric32 unique values
0 missing
GATS5enumeric91 unique values
0 missing
Eta_epsi_Anumeric53 unique values
0 missing
MATS4snumeric67 unique values
0 missing
Psi_e_Anumeric84 unique values
0 missing
Psi_i_Anumeric84 unique values
0 missing
ATSC2snumeric98 unique values
0 missing
HVcpxnumeric57 unique values
0 missing
nR10numeric4 unique values
0 missing
SpMax1_Bh.i.numeric52 unique values
0 missing
CATS2D_04_LLnumeric32 unique values
0 missing
MATS4enumeric70 unique values
0 missing
SpMin2_Bh.i.numeric54 unique values
0 missing
S2Knumeric88 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
105
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
58.19
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.85
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
15.61
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
112.32
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.
Quartile3MeansOfNumericAtts
15.24
Third quartile of means 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
98.44
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.84
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
3.24
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
6.87
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
7.47
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
47.66
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.4
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.72
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
10.86
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
18.13
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.49
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.77
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
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
0.61
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
5.15
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
1.8
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.07
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
7.8
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
1.78
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.23
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3305
0 runs - estimation_procedure: 50 times Clustering
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