{ "data_id": "33470", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293191", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293191", "version": 10, "version_label": null, "description": "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1293191 (TID: 103638), and it has 38 rows and 43 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Basic Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median).", "format": "ARFF", "uploader": "Noureddin Sadawi", "uploader_id": 62, "visibility": "public", "creator": "\"Dr Jeremy Besnard, Dr Ivan Olier, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn\"", "contributor": null, "date": "2016-07-15 12:51:31", "update_comment": null, "last_update": "2016-07-15 12:51:31", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3505814\/data_33646.arff", "kaggle_url": null, "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 1, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293191", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1293191 (TID: 103638), and it has 38 rows and 43 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Basic Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). " ], "weight": 5 }, "qualities": { "NumberOfInstances": 38, "NumberOfFeatures": 45, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 44, "NumberOfSymbolicFeatures": 1, "MeanKurtosisOfNumericAtts": 5.20873151541569, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 25.026250598086126, "Quartile1SkewnessOfNumericAtts": -0.5419196958824586, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.16222142113076254, "AutoCorrelation": 0.40308108108108104, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 1.8908252941742623, "Dimensionality": 1.1842105263157894, "MeanSkewnessOfNumericAtts": 0.7292665011489714, "Quartile2MeansOfNumericAtts": 4.942184210526316, "EquivalentNumberOfAtts": null, "MeanStdDevOfNumericAtts": 2.353901840146971, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.19255992960634868, "MajorityClassSize": null, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -0.9897537318709464, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 1.3983623734210626, "MaxKurtosisOfNumericAtts": 38, "MinMeansOfNumericAtts": 0, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 423.405, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 5.550780892284751, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 97.77777777777777, "Quartile3MeansOfNumericAtts": 34.28289473684211, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -2.91554820179834, "PercentageOfSymbolicFeatures": 2.2222222222222223, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 6.164414002968976, "MinStdDevOfNumericAtts": 0, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 1.5108462058910974, "MaxStdDevOfNumericAtts": 23.582276412823482, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 1.1278880077745397, "Quartile3StdDevOfNumericAtts": 2.690600266285058, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.5328947368421052, "StdvNominalAttDistinctValues": null }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "44", "type": "numeric", "distinct": "29", "missing": "0", "target": "1", "min": "4", "max": "6", "mean": "5", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "38", "missing": "0", "identifier": "1", "distr": [] }, { "name": "AMW", "index": "1", "type": "numeric", "distinct": "30", "missing": "0", "min": "7", "max": "10", "mean": "7", "stdev": "1" }, { "name": "C.", "index": "2", "type": "numeric", "distinct": "17", "missing": "0", "min": "39", "max": "46", "mean": "43", "stdev": "1" }, { "name": "H.", "index": "3", "type": "numeric", "distinct": "22", "missing": "0", "min": "35", "max": "52", "mean": "45", "stdev": "4" }, { "name": "Me", "index": "4", "type": "numeric", "distinct": "19", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mi", "index": "5", "type": "numeric", "distinct": "17", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mp", "index": "6", "type": "numeric", "distinct": "21", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mv", "index": "7", "type": "numeric", "distinct": "23", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MW", "index": "8", "type": "numeric", "distinct": "30", "missing": "0", "min": "366", "max": "494", "mean": "423", "stdev": "24" }, { "name": "N.", "index": "9", "type": "numeric", "distinct": "20", "missing": "0", "min": "3", "max": "14", "mean": "8", "stdev": "3" }, { "name": "nAB", "index": "10", "type": "numeric", "distinct": "7", "missing": "0", "min": "10", "max": "22", "mean": "18", "stdev": "2" }, { "name": "nAT", "index": "11", "type": "numeric", "distinct": "15", "missing": "0", "min": "37", "max": "75", "mean": "58", "stdev": "7" }, { "name": "nB", "index": "12", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nBM", "index": "13", "type": "numeric", "distinct": "9", "missing": "0", "min": "13", "max": "23", "mean": "19", "stdev": "2" }, { "name": "nBO", "index": "14", "type": "numeric", "distinct": "9", "missing": "0", "min": "26", "max": "40", "mean": "35", "stdev": "2" }, { "name": "nBR", "index": "15", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nBT", "index": "16", "type": "numeric", "distinct": "16", "missing": "0", "min": "39", "max": "79", "mean": "62", "stdev": "7" }, { "name": "nC", "index": "17", "type": "numeric", "distinct": "11", "missing": "0", "min": "17", "max": "29", "mean": "25", "stdev": "3" }, { "name": "nCL", "index": "18", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "nCsp", "index": "19", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nCsp2", "index": "20", "type": "numeric", "distinct": "8", "missing": "0", "min": "10", "max": "18", "mean": "16", "stdev": "2" }, { "name": "nCsp3", "index": "21", "type": "numeric", "distinct": "11", "missing": "0", "min": "3", "max": "16", "mean": "8", "stdev": "2" }, { "name": "nDB", "index": "22", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "nF", "index": "23", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "1" }, { "name": "nH", "index": "24", "type": "numeric", "distinct": "17", "missing": "0", "min": "13", "max": "39", "mean": "26", "stdev": "5" }, { "name": "nHet", "index": "25", "type": "numeric", "distinct": "8", "missing": "0", "min": "4", "max": "11", "mean": "7", "stdev": "2" }, { "name": "nHM", "index": "26", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "0", "stdev": "0" }, { "name": "nI", "index": "27", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nN", "index": "28", "type": "numeric", "distinct": "6", "missing": "0", "min": "1", "max": "7", "mean": "5", "stdev": "1" }, { "name": "nO", "index": "29", "type": "numeric", "distinct": "4", "missing": "0", "min": "1", "max": "4", "mean": "1", "stdev": "1" }, { "name": "nP", "index": "30", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nS", "index": "31", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nSK", "index": "32", "type": "numeric", "distinct": "8", "missing": "0", "min": "24", "max": "36", "mean": "31", "stdev": "2" }, { "name": "nTB", "index": "33", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nX", "index": "34", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "1" }, { "name": "O.", "index": "35", "type": "numeric", "distinct": "14", "missing": "0", "min": "2", "max": "11", "mean": "2", "stdev": "2" }, { "name": "RBF", "index": "36", "type": "numeric", "distinct": "20", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "RBN", "index": "37", "type": "numeric", "distinct": "5", "missing": "0", "min": "3", "max": "11", "mean": "4", "stdev": "1" }, { "name": "SCBO", "index": "38", "type": "numeric", "distinct": "13", "missing": "0", "min": "34", "max": "49", "mean": "46", "stdev": "2" }, { "name": "Se", "index": "39", "type": "numeric", "distinct": "30", "missing": "0", "min": "38", "max": "75", "mean": "58", "stdev": "6" }, { "name": "Si", "index": "40", "type": "numeric", "distinct": "30", "missing": "0", "min": "41", "max": "85", "mean": "65", "stdev": "7" }, { "name": "Sp", "index": "41", "type": "numeric", "distinct": "30", "missing": "0", "min": "27", "max": "48", "mean": "39", "stdev": "4" }, { "name": "Sv", "index": "42", "type": "numeric", "distinct": "30", "missing": "0", "min": "26", "max": "44", "mean": "37", "stdev": "3" }, { "name": "X.", "index": "43", "type": "numeric", "distinct": "11", "missing": "0", "min": "0", "max": "6", "mean": "1", "stdev": "2" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 0, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 0 }