{ "data_id": "26916", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741213", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741213", "version": 7, "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: CHEMBL1741213 (TID: 104009), and it has 993 rows and 69 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": "2016-07-14 20:21:50", "update_comment": null, "last_update": "2016-07-14 20:21:50", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3316543\/data_53517.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1741213", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1741213 (TID: 104009), and it has 993 rows and 69 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": 993, "NumberOfFeatures": 71, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 70, "NumberOfSymbolicFeatures": 1, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 1.3073947633434038, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 2.020473170706037, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 767.8422695151773, "Quartile1SkewnessOfNumericAtts": -0.17406073244040265, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.20459254998699572, "AutoCorrelation": 0.5313437499999999, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 0.9651330980193336, "Dimensionality": 0.07150050352467271, "MeanSkewnessOfNumericAtts": 0.3628694843961031, "Quartile2MeansOfNumericAtts": 3.039449647532729, "EquivalentNumberOfAtts": null, "MeanStdDevOfNumericAtts": 493.5286553112925, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 0.3143717743949799, "MajorityClassSize": null, "MinKurtosisOfNumericAtts": -0.9157736203491953, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.47487787234256723, "MaxAttributeEntropy": null, "MaxKurtosisOfNumericAtts": 41.66252121252071, "MinMeansOfNumericAtts": -1.099449144008056, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 18868.998992950656, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 2.3508228551741057, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.59154929577466, "Quartile3MeansOfNumericAtts": 11.667480110775427, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.3563587614210075, "PercentageOfSymbolicFeatures": 1.4084507042253522, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 4.806389381269247, "MinStdDevOfNumericAtts": 0.027022559662470146, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.8968746037433807, "MaxStdDevOfNumericAtts": 11265.917311696856, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 0.3323729417847745, "Quartile3StdDevOfNumericAtts": 2.2126844959662684 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "70", "type": "numeric", "distinct": "530", "missing": "0", "target": "1", "min": "4", "max": "6", "mean": "5", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "993", "missing": "0", "identifier": "1", "distr": [] }, { "name": "D.Dtr09", "index": "1", "type": "numeric", "distinct": "360", "missing": "0", "min": "0", "max": "319", "mean": "41", "stdev": "57" }, { "name": "Eig11_AEA.bo.", "index": "2", "type": "numeric", "distinct": "622", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Xindex", "index": "3", "type": "numeric", "distinct": "234", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "Eig08_AEA.bo.", "index": "4", "type": "numeric", "distinct": "492", "missing": "0", "min": "0", "max": "3", "mean": "3", "stdev": "0" }, { "name": "Vindex", "index": "5", "type": "numeric", "distinct": "177", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "Eig08_EA", "index": "6", "type": "numeric", "distinct": "508", "missing": "0", "min": "-1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "SM02_AEA.dm.", "index": "7", "type": "numeric", "distinct": "508", "missing": "0", "min": "-1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "SpMax5_Bh.m.", "index": "8", "type": "numeric", "distinct": "546", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig08_EA.ed.", "index": "9", "type": "numeric", "distinct": "622", "missing": "0", "min": "-2", "max": "6", "mean": "3", "stdev": "1" }, { "name": "SM03_AEA.ri.", "index": "10", "type": "numeric", "distinct": "622", "missing": "0", "min": "-2", "max": "6", "mean": "3", "stdev": "1" }, { "name": "Eig08_AEA.ed.", "index": "11", "type": "numeric", "distinct": "528", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "Eig08_AEA.ri.", "index": "12", "type": "numeric", "distinct": "558", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "0" }, { "name": "RDCHI", "index": "13", "type": "numeric", "distinct": "650", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "Eig08_EA.ri.", "index": "14", "type": "numeric", "distinct": "554", "missing": "0", "min": "-1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "Eig10_AEA.bo.", "index": "15", "type": "numeric", "distinct": "609", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "1" }, { "name": "Eig11_EA.bo.", "index": "16", "type": "numeric", "distinct": "672", "missing": "0", "min": "-2", "max": "2", "mean": "0", "stdev": "1" }, { "name": "Yindex", "index": "17", "type": "numeric", "distinct": "414", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Eig11_AEA.ri.", "index": "18", "type": "numeric", "distinct": "689", "missing": "0", "min": "-1", "max": "3", "mean": "1", "stdev": "1" }, { "name": "SpMax5_Bh.p.", "index": "19", "type": "numeric", "distinct": "458", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "SpMax5_Bh.v.", "index": "20", "type": "numeric", "distinct": "483", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eig07_EA", "index": "21", "type": "numeric", "distinct": "503", "missing": "0", "min": "-1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "SM15_AEA.bo.", "index": "22", "type": "numeric", "distinct": "503", "missing": "0", "min": "-1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "GMTIV", "index": "23", "type": "numeric", "distinct": "951", "missing": "0", "min": "1563", "max": "109678", "mean": "18869", "stdev": "11266" }, { "name": "Eig02_EA", "index": "24", "type": "numeric", "distinct": "467", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SM10_AEA.bo.", "index": "25", "type": "numeric", "distinct": "467", "missing": "0", "min": "2", "max": "3", "mean": "3", "stdev": "0" }, { "name": "SMTIV", "index": "26", "type": "numeric", "distinct": "933", "missing": "0", "min": "1128", "max": "54628", "mean": "10509", "stdev": "5821" }, { "name": "Eig07_AEA.ri.", "index": "27", "type": "numeric", "distinct": "530", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "0" }, { "name": "X1v", "index": "28", "type": "numeric", "distinct": "870", "missing": "0", "min": "4", "max": "16", "mean": "8", "stdev": "2" }, { "name": "Eig08_EA.bo.", "index": "29", "type": "numeric", "distinct": "572", "missing": "0", "min": "-1", "max": "3", "mean": "2", "stdev": "0" }, { "name": "GMTI", "index": "30", "type": "numeric", "distinct": "856", "missing": "0", "min": "638", "max": "29186", "mean": "6125", "stdev": "3441" }, { "name": "Wap", "index": "31", "type": "numeric", "distinct": "834", "missing": "0", "min": "942", "max": "138824", "mean": "10662", "stdev": "10284" }, { "name": "ATS2p", "index": "32", "type": "numeric", "distinct": "524", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "CSI", "index": "33", "type": "numeric", "distinct": "466", "missing": "0", "min": "108", "max": "1462", "mean": "492", "stdev": "174" }, { "name": "SpAD_EA.bo.", "index": "34", "type": "numeric", "distinct": "902", "missing": "0", "min": "22", "max": "87", "mean": "50", "stdev": "9" }, { "name": "ATS1p", "index": "35", "type": "numeric", "distinct": "511", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATSC3i", "index": "36", "type": "numeric", "distinct": "609", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "SpMax5_Bh.i.", "index": "37", "type": "numeric", "distinct": "489", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS2v", "index": "38", "type": "numeric", "distinct": "508", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "Eig13_EA.ed.", "index": "39", "type": "numeric", "distinct": "689", "missing": "0", "min": "-7", "max": "4", "mean": "-1", "stdev": "2" }, { "name": "SM08_AEA.ri.", "index": "40", "type": "numeric", "distinct": "689", "missing": "0", "min": "-7", "max": "4", "mean": "-1", "stdev": "2" }, { "name": "piID", "index": "41", "type": "numeric", "distinct": "811", "missing": "0", "min": "7", "max": "14", "mean": "10", "stdev": "1" }, { "name": "SpAD_AEA.dm.", "index": "42", "type": "numeric", "distinct": "946", "missing": "0", "min": "18", "max": "70", "mean": "39", "stdev": "8" }, { "name": "SpMaxA_AEA.ri.", "index": "43", "type": "numeric", "distinct": "133", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "LPRS", "index": "44", "type": "numeric", "distinct": "903", "missing": "0", "min": "36", "max": "236", "mean": "107", "stdev": "27" }, { "name": "SMTI", "index": "45", "type": "numeric", "distinct": "864", "missing": "0", "min": "672", "max": "28078", "mean": "5924", "stdev": "3236" }, { "name": "X0v", "index": "46", "type": "numeric", "distinct": "866", "missing": "0", "min": "6", "max": "27", "mean": "13", "stdev": "2" }, { "name": "Eig09_AEA.bo.", "index": "47", "type": "numeric", "distinct": "557", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "0" }, { "name": "SpAD_EA.ri.", "index": "48", "type": "numeric", "distinct": "953", "missing": "0", "min": "17", "max": "62", "mean": "35", "stdev": "7" }, { "name": "Eig06_EA.ri.", "index": "49", "type": "numeric", "distinct": "570", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "ATSC4i", "index": "50", "type": "numeric", "distinct": "633", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "0" }, { "name": "X2sol", "index": "51", "type": "numeric", "distinct": "851", "missing": "0", "min": "5", "max": "22", "mean": "10", "stdev": "2" }, { "name": "Eig09_AEA.ri.", "index": "52", "type": "numeric", "distinct": "609", "missing": "0", "min": "0", "max": "3", "mean": "2", "stdev": "0" }, { "name": "X1sol", "index": "53", "type": "numeric", "distinct": "735", "missing": "0", "min": "5", "max": "21", "mean": "11", "stdev": "2" }, { "name": "Eig10_EA.bo.", "index": "54", "type": "numeric", "distinct": "658", "missing": "0", "min": "-2", "max": "2", "mean": "1", "stdev": "1" }, { "name": "piPC01", "index": "55", "type": "numeric", "distinct": "71", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "SCBO", "index": "56", "type": "numeric", "distinct": "71", "missing": "0", "min": "15", "max": "59", "mean": "34", "stdev": "6" }, { "name": "Eig11_AEA.ed.", "index": "57", "type": "numeric", "distinct": "569", "missing": "0", "min": "1", "max": "5", "mean": "3", "stdev": "1" }, { "name": "Eig13_EA.bo.", "index": "58", "type": "numeric", "distinct": "663", "missing": "0", "min": "-3", "max": "2", "mean": "-1", "stdev": "1" }, { "name": "MWC04", "index": "59", "type": "numeric", "distinct": "281", "missing": "0", "min": "6", "max": "7", "mean": "6", "stdev": "0" }, { "name": "Psi_i_1", "index": "60", "type": "numeric", "distinct": "918", "missing": "0", "min": "6", "max": "23", "mean": "13", "stdev": "2" }, { "name": "ECC", "index": "61", "type": "numeric", "distinct": "292", "missing": "0", "min": "51", "max": "687", "mean": "230", "stdev": "80" }, { "name": "SpAD_EA.ed.", "index": "62", "type": "numeric", "distinct": "900", "missing": "0", "min": "48", "max": "204", "mean": "105", "stdev": "22" }, { "name": "piPC02", "index": "63", "type": "numeric", "distinct": "215", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "SM02_EA.bo.", "index": "64", "type": "numeric", "distinct": "215", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "SpMax4_Bh.v.", "index": "65", "type": "numeric", "distinct": "517", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "MSD", "index": "66", "type": "numeric", "distinct": "796", "missing": "0", "min": "3", "max": "10", "mean": "6", "stdev": "1" }, { "name": "SpMin4_Bh.p.", "index": "67", "type": "numeric", "distinct": "458", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "Eig09_EA.ri.", "index": "68", "type": "numeric", "distinct": "588", "missing": "0", "min": "-1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "ZM2V", "index": "69", "type": "numeric", "distinct": "302", "missing": "0", "min": "161", "max": "665", "mean": "357", "stdev": "76" } ], "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 }