{ "data_id": "32426", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596", "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: CHEMBL4596 (TID: 100436), and it has 163 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.", "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 10:10:06", "update_comment": null, "last_update": "2016-07-15 10:10:06", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3480348\/data_52499.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4596", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4596 (TID: 100436), and it has 163 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. " ], "weight": 5 }, "qualities": { "NumberOfInstances": 163, "NumberOfFeatures": 64, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 63, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 0.39263803680981596, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 1.6715234279216031, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": -1.6630426892464816, "Quartile2MeansOfNumericAtts": 5.290435582822086, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 5.577155534169732, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": -1.4430916366409658, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -0.6081828974178172, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.9720003221302516, "MaxKurtosisOfNumericAtts": 9.61462313080038, "MinMeansOfNumericAtts": 0.5307546012269939, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 569.3758650306748, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 3.646368878613249, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.4375, "Quartile3MeansOfNumericAtts": 15.271601226993866, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -3.019233619962781, "PercentageOfSymbolicFeatures": 1.5625, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": -0.4297915413837758, "MinStdDevOfNumericAtts": 0.2086502458488413, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": -1.2663090629121563, "MaxStdDevOfNumericAtts": 123.68661753027459, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 1.2039348155870466, "Quartile3StdDevOfNumericAtts": 4.520516276778489, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 3.8207116564417176, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 2.6596836057810056, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 23.451376570260003, "Quartile1SkewnessOfNumericAtts": -2.0623214297484425, "AutoCorrelation": -0.32705555555555593, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.37434268013710853 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "63", "type": "numeric", "distinct": "145", "missing": "0", "target": "1", "min": "4", "max": "10", "mean": "7", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "163", "missing": "0", "identifier": "1", "distr": [] }, { "name": "ATSC5m", "index": "1", "type": "numeric", "distinct": "161", "missing": "0", "min": "5", "max": "68", "mean": "45", "stdev": "14" }, { "name": "X2v", "index": "2", "type": "numeric", "distinct": "160", "missing": "0", "min": "2", "max": "14", "mean": "10", "stdev": "2" }, { "name": "ATS3i", "index": "3", "type": "numeric", "distinct": "134", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ON1V", "index": "4", "type": "numeric", "distinct": "134", "missing": "0", "min": "1", "max": "5", "mean": "4", "stdev": "1" }, { "name": "ATSC4m", "index": "5", "type": "numeric", "distinct": "162", "missing": "0", "min": "6", "max": "68", "mean": "45", "stdev": "14" }, { "name": "ATSC2v", "index": "6", "type": "numeric", "distinct": "141", "missing": "0", "min": "3", "max": "19", "mean": "13", "stdev": "4" }, { "name": "ATSC3v", "index": "7", "type": "numeric", "distinct": "156", "missing": "0", "min": "4", "max": "27", "mean": "18", "stdev": "5" }, { "name": "ATS5e", "index": "8", "type": "numeric", "distinct": "148", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATSC4p", "index": "9", "type": "numeric", "distinct": "161", "missing": "0", "min": "2", "max": "23", "mean": "15", "stdev": "5" }, { "name": "ATSC3m", "index": "10", "type": "numeric", "distinct": "157", "missing": "0", "min": "7", "max": "57", "mean": "38", "stdev": "11" }, { "name": "ATSC3p", "index": "11", "type": "numeric", "distinct": "154", "missing": "0", "min": "3", "max": "20", "mean": "14", "stdev": "4" }, { "name": "ATSC1m", "index": "12", "type": "numeric", "distinct": "127", "missing": "0", "min": "2", "max": "22", "mean": "14", "stdev": "4" }, { "name": "SpMin7_Bh.s.", "index": "13", "type": "numeric", "distinct": "73", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATSC5v", "index": "14", "type": "numeric", "distinct": "161", "missing": "0", "min": "3", "max": "32", "mean": "18", "stdev": "6" }, { "name": "ATS2e", "index": "15", "type": "numeric", "distinct": "122", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "ATS3e", "index": "16", "type": "numeric", "distinct": "136", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "ATSC1p", "index": "17", "type": "numeric", "distinct": "127", "missing": "0", "min": "1", "max": "9", "mean": "6", "stdev": "2" }, { "name": "ATSC4v", "index": "18", "type": "numeric", "distinct": "160", "missing": "0", "min": "3", "max": "34", "mean": "19", "stdev": "6" }, { "name": "Eta_C", "index": "19", "type": "numeric", "distinct": "161", "missing": "0", "min": "5", "max": "49", "mean": "31", "stdev": "10" }, { "name": "ATS7p", "index": "20", "type": "numeric", "distinct": "147", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "1" }, { "name": "ATS8i", "index": "21", "type": "numeric", "distinct": "140", "missing": "0", "min": "2", "max": "6", "mean": "5", "stdev": "1" }, { "name": "SpMin8_Bh.s.", "index": "22", "type": "numeric", "distinct": "84", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATS4p", "index": "23", "type": "numeric", "distinct": "135", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS5i", "index": "24", "type": "numeric", "distinct": "147", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATSC5p", "index": "25", "type": "numeric", "distinct": "161", "missing": "0", "min": "2", "max": "23", "mean": "14", "stdev": "4" }, { "name": "ATS4v", "index": "26", "type": "numeric", "distinct": "136", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "X1Kup", "index": "27", "type": "numeric", "distinct": "150", "missing": "0", "min": "4", "max": "16", "mean": "11", "stdev": "2" }, { "name": "ATSC7v", "index": "28", "type": "numeric", "distinct": "160", "missing": "0", "min": "2", "max": "30", "mean": "18", "stdev": "6" }, { "name": "DECC", "index": "29", "type": "numeric", "distinct": "107", "missing": "0", "min": "1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "ATSC2p", "index": "30", "type": "numeric", "distinct": "140", "missing": "0", "min": "2", "max": "14", "mean": "10", "stdev": "3" }, { "name": "ATSC3i", "index": "31", "type": "numeric", "distinct": "146", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "0" }, { "name": "Eta_L", "index": "32", "type": "numeric", "distinct": "155", "missing": "0", "min": "2", "max": "12", "mean": "8", "stdev": "2" }, { "name": "SpMax8_Bh.e.", "index": "33", "type": "numeric", "distinct": "93", "missing": "0", "min": "1", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpMax8_Bh.p.", "index": "34", "type": "numeric", "distinct": "86", "missing": "0", "min": "1", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpMax8_Bh.v.", "index": "35", "type": "numeric", "distinct": "96", "missing": "0", "min": "1", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SpMin8_Bh.e.", "index": "36", "type": "numeric", "distinct": "60", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SpMin8_Bh.i.", "index": "37", "type": "numeric", "distinct": "74", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATS3p", "index": "38", "type": "numeric", "distinct": "133", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS8e", "index": "39", "type": "numeric", "distinct": "143", "missing": "0", "min": "2", "max": "6", "mean": "5", "stdev": "1" }, { "name": "ATSC8m", "index": "40", "type": "numeric", "distinct": "161", "missing": "0", "min": "2", "max": "67", "mean": "35", "stdev": "13" }, { "name": "X1Per", "index": "41", "type": "numeric", "distinct": "159", "missing": "0", "min": "3", "max": "13", "mean": "9", "stdev": "2" }, { "name": "ATSC8i", "index": "42", "type": "numeric", "distinct": "153", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "1" }, { "name": "X1MulPer", "index": "43", "type": "numeric", "distinct": "155", "missing": "0", "min": "4", "max": "15", "mean": "11", "stdev": "2" }, { "name": "ATS8p", "index": "44", "type": "numeric", "distinct": "141", "missing": "0", "min": "1", "max": "5", "mean": "4", "stdev": "1" }, { "name": "ATSC8p", "index": "45", "type": "numeric", "distinct": "160", "missing": "0", "min": "1", "max": "21", "mean": "13", "stdev": "5" }, { "name": "ATSC8v", "index": "46", "type": "numeric", "distinct": "160", "missing": "0", "min": "1", "max": "29", "mean": "17", "stdev": "6" }, { "name": "Sp", "index": "47", "type": "numeric", "distinct": "115", "missing": "0", "min": "14", "max": "58", "mean": "41", "stdev": "9" }, { "name": "Sv", "index": "48", "type": "numeric", "distinct": "115", "missing": "0", "min": "14", "max": "54", "mean": "38", "stdev": "8" }, { "name": "SpMin5_Bh.m.", "index": "49", "type": "numeric", "distinct": "93", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "ATS1v", "index": "50", "type": "numeric", "distinct": "115", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ON0V", "index": "51", "type": "numeric", "distinct": "115", "missing": "0", "min": "4", "max": "16", "mean": "11", "stdev": "3" }, { "name": "SpMin6_Bh.s.", "index": "52", "type": "numeric", "distinct": "63", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "ATS6p", "index": "53", "type": "numeric", "distinct": "143", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS6e", "index": "54", "type": "numeric", "distinct": "144", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "1" }, { "name": "AECC", "index": "55", "type": "numeric", "distinct": "108", "missing": "0", "min": "5", "max": "20", "mean": "13", "stdev": "3" }, { "name": "HVcpx", "index": "56", "type": "numeric", "distinct": "105", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS1p", "index": "57", "type": "numeric", "distinct": "110", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "VvdwMG", "index": "58", "type": "numeric", "distinct": "114", "missing": "0", "min": "88", "max": "332", "mean": "237", "stdev": "51" }, { "name": "Vx", "index": "59", "type": "numeric", "distinct": "114", "missing": "0", "min": "206", "max": "802", "mean": "569", "stdev": "124" }, { "name": "X0v", "index": "60", "type": "numeric", "distinct": "132", "missing": "0", "min": "7", "max": "27", "mean": "19", "stdev": "4" }, { "name": "ATS8v", "index": "61", "type": "numeric", "distinct": "151", "missing": "0", "min": "1", "max": "4", "mean": "4", "stdev": "1" }, { "name": "ATS4e", "index": "62", "type": "numeric", "distinct": "139", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" } ], "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 }