Data
QSAR-TID-12793

QSAR-TID-12793

active Sparse_ARFF Publicly available Visibility: public Uploaded 06-10-2015 by Noureddin Sadawi
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Author: Dr Ivan Olier, Dr Jeremy Besnard, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn Source: MetaQSAR project - September 2015 Please cite: This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target TID: 12793, and it has 85 rows and 1026 features (including IDs and class feature: MOLECULE_CHEMBL_ID and MEDIAN_PXC50). The features represent FCFP 1024bit Molecular Fingerprints which were generated from SMILES strings. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints does not usually require missing value imputation as all bits are generated.

1026 features

MEDIAN_PXC50 (target)numeric59 unique values
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MOLECULE_CHEMBL_ID (row identifier)nominal85 unique values
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FCFP6_1024_255numeric2 unique values
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FCFP6_1024_511numeric1 unique values
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0 missing
FCFP6_1024_744numeric1 unique values
0 missing
FCFP6_1024_1000numeric2 unique values
0 missing
FCFP6_1024_233numeric1 unique values
0 missing
FCFP6_1024_489numeric2 unique values
0 missing
FCFP6_1024_745numeric2 unique values
0 missing
FCFP6_1024_1001numeric2 unique values
0 missing
FCFP6_1024_234numeric1 unique values
0 missing
FCFP6_1024_490numeric1 unique values
0 missing
FCFP6_1024_746numeric1 unique values
0 missing
FCFP6_1024_1002numeric2 unique values
0 missing
FCFP6_1024_235numeric1 unique values
0 missing
FCFP6_1024_491numeric2 unique values
0 missing
FCFP6_1024_747numeric1 unique values
0 missing
FCFP6_1024_1003numeric1 unique values
0 missing
FCFP6_1024_236numeric1 unique values
0 missing
FCFP6_1024_492numeric2 unique values
0 missing
FCFP6_1024_748numeric1 unique values
0 missing
FCFP6_1024_1004numeric2 unique values
0 missing
FCFP6_1024_237numeric2 unique values
0 missing
FCFP6_1024_493numeric1 unique values
0 missing
FCFP6_1024_749numeric1 unique values
0 missing
FCFP6_1024_1005numeric2 unique values
0 missing
FCFP6_1024_238numeric1 unique values
0 missing
FCFP6_1024_494numeric1 unique values
0 missing
FCFP6_1024_750numeric1 unique values
0 missing
FCFP6_1024_1006numeric1 unique values
0 missing
FCFP6_1024_239numeric1 unique values
0 missing
FCFP6_1024_495numeric2 unique values
0 missing
FCFP6_1024_751numeric1 unique values
0 missing
FCFP6_1024_1007numeric2 unique values
0 missing
FCFP6_1024_240numeric1 unique values
0 missing
FCFP6_1024_496numeric1 unique values
0 missing
FCFP6_1024_752numeric1 unique values
0 missing
FCFP6_1024_1008numeric2 unique values
0 missing
FCFP6_1024_241numeric1 unique values
0 missing
FCFP6_1024_497numeric2 unique values
0 missing
FCFP6_1024_753numeric2 unique values
0 missing
FCFP6_1024_1009numeric2 unique values
0 missing
FCFP6_1024_242numeric1 unique values
0 missing
FCFP6_1024_498numeric1 unique values
0 missing
FCFP6_1024_754numeric2 unique values
0 missing
FCFP6_1024_1010numeric1 unique values
0 missing
FCFP6_1024_243numeric2 unique values
0 missing
FCFP6_1024_499numeric1 unique values
0 missing
FCFP6_1024_755numeric1 unique values
0 missing
FCFP6_1024_1011numeric2 unique values
0 missing
FCFP6_1024_244numeric1 unique values
0 missing
FCFP6_1024_500numeric1 unique values
0 missing
FCFP6_1024_756numeric2 unique values
0 missing
FCFP6_1024_1012numeric2 unique values
0 missing
FCFP6_1024_245numeric1 unique values
0 missing
FCFP6_1024_501numeric1 unique values
0 missing
FCFP6_1024_757numeric1 unique values
0 missing
FCFP6_1024_1013numeric2 unique values
0 missing
FCFP6_1024_246numeric1 unique values
0 missing
FCFP6_1024_502numeric2 unique values
0 missing
FCFP6_1024_758numeric1 unique values
0 missing
FCFP6_1024_1014numeric1 unique values
0 missing
FCFP6_1024_247numeric2 unique values
0 missing
FCFP6_1024_503numeric2 unique values
0 missing
FCFP6_1024_759numeric2 unique values
0 missing
FCFP6_1024_1015numeric1 unique values
0 missing
FCFP6_1024_248numeric1 unique values
0 missing
FCFP6_1024_504numeric2 unique values
0 missing

62 properties

85
Number of instances (rows) of the dataset.
1026
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
1025
Number of numeric attributes.
1
Number of nominal attributes.
Average mutual information between the nominal attributes and the target attribute.
0
First quartile of standard deviation of attributes of the numeric type.
0.16
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
24.88
Second quartile (Median) of kurtosis among attributes of the numeric type.
12.07
Number of attributes divided by the number of instances.
5.4
Mean skewness among attributes of the numeric type.
0
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
0.1
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
5.13
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.05
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
85
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
85
Third quartile of kurtosis among attributes of the numeric type.
6.28
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.9
Percentage of numeric attributes.
0.02
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
-3.82
Minimum skewness among attributes of the numeric type.
0.1
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
9.22
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
9.22
Third quartile of skewness among attributes of the numeric type.
1.06
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
6.15
First quartile of kurtosis among attributes of the numeric type.
0.15
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
38.31
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0.05
Mean of means among attributes of the numeric type.
2.83
First quartile of skewness among attributes of the numeric type.

4 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: MEDIAN_PXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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