{ "data_id": "35061", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293313", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293313", "version": 8, "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: CHEMBL1293313 (TID: 103746), and it has 806 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": "2016-07-15 17:01:44", "update_comment": null, "last_update": "2016-07-15 17:01:44", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3547071\/data_53561.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293313", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL1293313 (TID: 103746), and it has 806 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": 806, "NumberOfFeatures": 71, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 70, "NumberOfSymbolicFeatures": 1, "Quartile3AttributeEntropy": null, "MaxKurtosisOfNumericAtts": 5.35885055192957, "MinMeansOfNumericAtts": -0.6387196029776675, "PercentageOfInstancesWithMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 1.4932313261229453, "MaxMeansOfNumericAtts": 191.55693672456576, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3MeansOfNumericAtts": 5.587987282878412, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.59154929577466, "Quartile3MutualInformation": null, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -1.6711733625548855, "PercentageOfSymbolicFeatures": 1.4084507042253522, "Quartile3SkewnessOfNumericAtts": 0.039579085270711516, "MaxSkewnessOfNumericAtts": 1.5677087189224057, "MinStdDevOfNumericAtts": 0.004024576565082638, "Quartile1AttributeEntropy": null, "Quartile3StdDevOfNumericAtts": 1.2559711263086664, "MaxStdDevOfNumericAtts": 64.91383223968487, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 0.1865001098377408, "StdvNominalAttDistinctValues": null, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 3.3807047146401983, "MeanKurtosisOfNumericAtts": 0.9295948234817385, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 11.180734792626728, "Quartile1SkewnessOfNumericAtts": -0.6391276638764727, "AutoCorrelation": 0.4317751552795026, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.2645148170875608, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 0.0880893300248139, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 0.7231273768368502, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": -0.3314000916460167, "Quartile2MeansOfNumericAtts": 3.926045285359802, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 3.028515706614915, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": -0.4869887660178779, "Quartile2StdDevOfNumericAtts": 0.37868089460664545, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -0.9751431391395622, "PercentageOfBinaryFeatures": 0 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "70", "type": "numeric", "distinct": "617", "missing": "0", "target": "1", "min": "4", "max": "6", "mean": "5", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "806", "missing": "0", "identifier": "1", "distr": [] }, { "name": "nRCONHR", "index": "1", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "4", "mean": "0", "stdev": "1" }, { "name": "SM13_EA.dm.", "index": "2", "type": "numeric", "distinct": "186", "missing": "0", "min": "0", "max": "22", "mean": "9", "stdev": "6" }, { "name": "SM15_EA.dm.", "index": "3", "type": "numeric", "distinct": "182", "missing": "0", "min": "0", "max": "26", "mean": "11", "stdev": "7" }, { "name": "SM11_EA.dm.", "index": "4", "type": "numeric", "distinct": "191", "missing": "0", "min": "0", "max": "19", "mean": "8", "stdev": "5" }, { "name": "SM09_EA.dm.", "index": "5", "type": "numeric", "distinct": "192", "missing": "0", "min": "0", "max": "15", "mean": "6", "stdev": "4" }, { "name": "SM07_EA.dm.", "index": "6", "type": "numeric", "distinct": "193", "missing": "0", "min": "0", "max": "12", "mean": "5", "stdev": "3" }, { "name": "SdssC", "index": "7", "type": "numeric", "distinct": "638", "missing": "0", "min": "-4", "max": "4", "mean": "-1", "stdev": "1" }, { "name": "Eig02_EA.dm.", "index": "8", "type": "numeric", "distinct": "159", "missing": "0", "min": "0", "max": "5", "mean": "2", "stdev": "1" }, { "name": "Eig01_EA.dm.", "index": "9", "type": "numeric", "distinct": "149", "missing": "0", "min": "0", "max": "6", "mean": "2", "stdev": "1" }, { "name": "SpMax_EA.dm.", "index": "10", "type": "numeric", "distinct": "149", "missing": "0", "min": "0", "max": "6", "mean": "2", "stdev": "1" }, { "name": "CATS2D_02_DL", "index": "11", "type": "numeric", "distinct": "9", "missing": "0", "min": "0", "max": "8", "mean": "2", "stdev": "2" }, { "name": "SpMax6_Bh.i.", "index": "12", "type": "numeric", "distinct": "442", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "P_VSA_LogP_7", "index": "13", "type": "numeric", "distinct": "135", "missing": "0", "min": "0", "max": "506", "mean": "192", "stdev": "65" }, { "name": "ATSC2p", "index": "14", "type": "numeric", "distinct": "740", "missing": "0", "min": "2", "max": "16", "mean": "6", "stdev": "2" }, { "name": "SM02_EA.dm.", "index": "15", "type": "numeric", "distinct": "421", "missing": "0", "min": "0", "max": "5", "mean": "3", "stdev": "1" }, { "name": "nCconj", "index": "16", "type": "numeric", "distinct": "10", "missing": "0", "min": "0", "max": "9", "mean": "1", "stdev": "2" }, { "name": "X3v", "index": "17", "type": "numeric", "distinct": "747", "missing": "0", "min": "1", "max": "10", "mean": "5", "stdev": "1" }, { "name": "ATSC1p", "index": "18", "type": "numeric", "distinct": "693", "missing": "0", "min": "1", "max": "10", "mean": "4", "stdev": "1" }, { "name": "SpMax6_Bh.e.", "index": "19", "type": "numeric", "distinct": "458", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eta_L", "index": "20", "type": "numeric", "distinct": "733", "missing": "0", "min": "2", "max": "15", "mean": "6", "stdev": "1" }, { "name": "SpMax5_Bh.e.", "index": "21", "type": "numeric", "distinct": "456", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "JGI6", "index": "22", "type": "numeric", "distinct": "28", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "SpMax6_Bh.v.", "index": "23", "type": "numeric", "distinct": "440", "missing": "0", "min": "2", "max": "4", "mean": "3", "stdev": "0" }, { "name": "TIC2", "index": "24", "type": "numeric", "distinct": "712", "missing": "0", "min": "54", "max": "559", "mean": "183", "stdev": "50" }, { "name": "Chi0_EA.dm.", "index": "25", "type": "numeric", "distinct": "738", "missing": "0", "min": "1", "max": "35", "mean": "17", "stdev": "6" }, { "name": "IC2", "index": "26", "type": "numeric", "distinct": "536", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "Chi1_EA.dm.", "index": "27", "type": "numeric", "distinct": "747", "missing": "0", "min": "0", "max": "46", "mean": "19", "stdev": "8" }, { "name": "ATS5m", "index": "28", "type": "numeric", "distinct": "602", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "AAC", "index": "29", "type": "numeric", "distinct": "417", "missing": "0", "min": "1", "max": "2", "mean": "2", "stdev": "0" }, { "name": "AECC", "index": "30", "type": "numeric", "distinct": "563", "missing": "0", "min": "5", "max": "18", "mean": "10", "stdev": "2" }, { "name": "ALOGP", "index": "31", "type": "numeric", "distinct": "730", "missing": "0", "min": "-1", "max": "6", "mean": "3", "stdev": "1" }, { "name": "ALOGP2", "index": "32", "type": "numeric", "distinct": "777", "missing": "0", "min": "0", "max": "39", "mean": "11", "stdev": "7" }, { "name": "AMR", "index": "33", "type": "numeric", "distinct": "782", "missing": "0", "min": "44", "max": "206", "mean": "95", "stdev": "20" }, { "name": "AMW", "index": "34", "type": "numeric", "distinct": "629", "missing": "0", "min": "6", "max": "14", "mean": "9", "stdev": "1" }, { "name": "ARR", "index": "35", "type": "numeric", "distinct": "152", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "ATS1e", "index": "36", "type": "numeric", "distinct": "496", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS1i", "index": "37", "type": "numeric", "distinct": "496", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS1m", "index": "38", "type": "numeric", "distinct": "513", "missing": "0", "min": "3", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS1p", "index": "39", "type": "numeric", "distinct": "500", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS1s", "index": "40", "type": "numeric", "distinct": "503", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS1v", "index": "41", "type": "numeric", "distinct": "500", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS2e", "index": "42", "type": "numeric", "distinct": "524", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS2i", "index": "43", "type": "numeric", "distinct": "522", "missing": "0", "min": "3", "max": "6", "mean": "4", "stdev": "0" }, { "name": "ATS2m", "index": "44", "type": "numeric", "distinct": "538", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS2p", "index": "45", "type": "numeric", "distinct": "525", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS2s", "index": "46", "type": "numeric", "distinct": "537", "missing": "0", "min": "5", "max": "6", "mean": "6", "stdev": "0" }, { "name": "ATS2v", "index": "47", "type": "numeric", "distinct": "527", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3e", "index": "48", "type": "numeric", "distinct": "555", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS3i", "index": "49", "type": "numeric", "distinct": "542", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS3m", "index": "50", "type": "numeric", "distinct": "578", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3p", "index": "51", "type": "numeric", "distinct": "552", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3s", "index": "52", "type": "numeric", "distinct": "557", "missing": "0", "min": "4", "max": "7", "mean": "6", "stdev": "0" }, { "name": "ATS3v", "index": "53", "type": "numeric", "distinct": "556", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4e", "index": "54", "type": "numeric", "distinct": "593", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS4i", "index": "55", "type": "numeric", "distinct": "578", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS4m", "index": "56", "type": "numeric", "distinct": "601", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4p", "index": "57", "type": "numeric", "distinct": "581", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4s", "index": "58", "type": "numeric", "distinct": "595", "missing": "0", "min": "4", "max": "7", "mean": "6", "stdev": "0" }, { "name": "ATS4v", "index": "59", "type": "numeric", "distinct": "582", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS5e", "index": "60", "type": "numeric", "distinct": "618", "missing": "0", "min": "3", "max": "6", "mean": "4", "stdev": "0" }, { "name": "ATS5i", "index": "61", "type": "numeric", "distinct": "591", "missing": "0", "min": "3", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS5p", "index": "62", "type": "numeric", "distinct": "615", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS5s", "index": "63", "type": "numeric", "distinct": "606", "missing": "0", "min": "4", "max": "7", "mean": "6", "stdev": "0" }, { "name": "ATS5v", "index": "64", "type": "numeric", "distinct": "594", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS6e", "index": "65", "type": "numeric", "distinct": "623", "missing": "0", "min": "2", "max": "6", "mean": "4", "stdev": "0" }, { "name": "ATS6i", "index": "66", "type": "numeric", "distinct": "621", "missing": "0", "min": "2", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS6m", "index": "67", "type": "numeric", "distinct": "617", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS6p", "index": "68", "type": "numeric", "distinct": "631", "missing": "0", "min": "2", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS6s", "index": "69", "type": "numeric", "distinct": "610", "missing": "0", "min": "3", "max": "7", "mean": "6", "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 }