{ "data_id": "32589", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480", "version": 9, "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: CHEMBL3480 (TID: 12907), and it has 31 rows and 60 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 10:36:32", "update_comment": null, "last_update": "2016-07-15 10:36:32", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/3485057\/data_52105.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 2, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3480", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3480 (TID: 12907), and it has 31 rows and 60 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": 31, "NumberOfFeatures": 62, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 61, "NumberOfSymbolicFeatures": 1, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2AttributeEntropy": null, "Dimensionality": 2, "MeanNominalAttDistinctValues": null, "Quartile2KurtosisOfNumericAtts": 1.8552164141190426, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 1.0142251267837017, "Quartile2MeansOfNumericAtts": 3.926064516129032, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 2.1925355729159346, "Quartile2MutualInformation": null, "MajorityClassSize": null, "MinAttributeEntropy": null, "Quartile2SkewnessOfNumericAtts": 1.2707371397090126, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.8887736582836392, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 0.3316703863194457, "MaxKurtosisOfNumericAtts": 8.490823749140015, "MinMeansOfNumericAtts": 0.2544193548387097, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxMeansOfNumericAtts": 103.40054838709678, "MinMutualInformation": null, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 2.89900116627253, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfNumericFeatures": 98.38709677419355, "Quartile3MeansOfNumericAtts": 5.015403225806452, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -2.281944951496714, "PercentageOfSymbolicFeatures": 1.6129032258064515, "Quartile3MutualInformation": null, "MaxSkewnessOfNumericAtts": 2.5926693637391676, "MinStdDevOfNumericAtts": 0.020511418272998398, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 1.5844015616454823, "MaxStdDevOfNumericAtts": 75.34764676237711, "MinorityClassPercentage": null, "Quartile1KurtosisOfNumericAtts": 0.8764928105100722, "Quartile3StdDevOfNumericAtts": 0.5015617858988454, "MeanAttributeEntropy": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 3.4538709677419357, "StdvNominalAttDistinctValues": null, "MeanKurtosisOfNumericAtts": 2.01257327530671, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanMeansOfNumericAtts": 6.802260708619778, "Quartile1SkewnessOfNumericAtts": 0.7101169293009281, "AutoCorrelation": -0.38866666666666655, "MeanMutualInformation": null, "Quartile1StdDevOfNumericAtts": 0.22272433020174823 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" }, { "tag": "study_13", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "61", "type": "numeric", "distinct": "31", "missing": "0", "target": "1", "min": "5", "max": "10", "mean": "7", "stdev": "2" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "31", "missing": "0", "identifier": "1", "distr": [] }, { "name": "SsCH3", "index": "1", "type": "numeric", "distinct": "29", "missing": "0", "min": "0", "max": "12", "mean": "7", "stdev": "3" }, { "name": "C.006", "index": "2", "type": "numeric", "distinct": "4", "missing": "0", "min": "0", "max": "3", "mean": "1", "stdev": "1" }, { "name": "IC1", "index": "3", "type": "numeric", "distinct": "30", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "Eta_L_A", "index": "4", "type": "numeric", "distinct": "25", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "GATS1v", "index": "5", "type": "numeric", "distinct": "27", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "BIC1", "index": "6", "type": "numeric", "distinct": "29", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SIC1", "index": "7", "type": "numeric", "distinct": "29", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SIC2", "index": "8", "type": "numeric", "distinct": "29", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "CIC2", "index": "9", "type": "numeric", "distinct": "29", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "0" }, { "name": "GATS8s", "index": "10", "type": "numeric", "distinct": "30", "missing": "0", "min": "1", "max": "3", "mean": "1", "stdev": "0" }, { "name": "nArNR2", "index": "11", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "1", "stdev": "0" }, { "name": "SsssN", "index": "12", "type": "numeric", "distinct": "26", "missing": "0", "min": "0", "max": "2", "mean": "2", "stdev": "1" }, { "name": "StsC", "index": "13", "type": "numeric", "distinct": "27", "missing": "0", "min": "0", "max": "12", "mean": "7", "stdev": "4" }, { "name": "P_VSA_LogP_4", "index": "14", "type": "numeric", "distinct": "14", "missing": "0", "min": "30", "max": "318", "mean": "69", "stdev": "75" }, { "name": "nDB", "index": "15", "type": "numeric", "distinct": "7", "missing": "0", "min": "1", "max": "9", "mean": "2", "stdev": "2" }, { "name": "AAC", "index": "16", "type": "numeric", "distinct": "26", "missing": "0", "min": "1", "max": "2", "mean": "1", "stdev": "0" }, { "name": "AECC", "index": "17", "type": "numeric", "distinct": "23", "missing": "0", "min": "10", "max": "17", "mean": "11", "stdev": "2" }, { "name": "ALOGP", "index": "18", "type": "numeric", "distinct": "30", "missing": "0", "min": "-6", "max": "6", "mean": "3", "stdev": "3" }, { "name": "ALOGP2", "index": "19", "type": "numeric", "distinct": "30", "missing": "0", "min": "1", "max": "33", "mean": "17", "stdev": "8" }, { "name": "AMR", "index": "20", "type": "numeric", "distinct": "30", "missing": "0", "min": "83", "max": "184", "mean": "103", "stdev": "20" }, { "name": "AMW", "index": "21", "type": "numeric", "distinct": "27", "missing": "0", "min": "6", "max": "9", "mean": "7", "stdev": "1" }, { "name": "ARR", "index": "22", "type": "numeric", "distinct": "19", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "ATS1e", "index": "23", "type": "numeric", "distinct": "27", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS1i", "index": "24", "type": "numeric", "distinct": "28", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS1m", "index": "25", "type": "numeric", "distinct": "28", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS1p", "index": "26", "type": "numeric", "distinct": "28", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS1s", "index": "27", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS1v", "index": "28", "type": "numeric", "distinct": "28", "missing": "0", "min": "3", "max": "4", "mean": "3", "stdev": "0" }, { "name": "ATS2e", "index": "29", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "ATS2i", "index": "30", "type": "numeric", "distinct": "29", "missing": "0", "min": "4", "max": "5", "mean": "5", "stdev": "0" }, { "name": "ATS2m", "index": "31", "type": "numeric", "distinct": "29", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS2p", "index": "32", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "4", "mean": "4", "stdev": "0" }, { "name": "ATS2s", "index": "33", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "0" }, { "name": "ATS2v", "index": "34", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3e", "index": "35", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS3i", "index": "36", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS3m", "index": "37", "type": "numeric", "distinct": "28", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3p", "index": "38", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS3s", "index": "39", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "0" }, { "name": "ATS3v", "index": "40", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4e", "index": "41", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS4i", "index": "42", "type": "numeric", "distinct": "29", "missing": "0", "min": "5", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS4m", "index": "43", "type": "numeric", "distinct": "29", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4p", "index": "44", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS4s", "index": "45", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "0" }, { "name": "ATS4v", "index": "46", "type": "numeric", "distinct": "30", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS5e", "index": "47", "type": "numeric", "distinct": "29", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS5i", "index": "48", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS5m", "index": "49", "type": "numeric", "distinct": "30", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS5p", "index": "50", "type": "numeric", "distinct": "29", "missing": "0", "min": "4", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS5s", "index": "51", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "1" }, { "name": "ATS5v", "index": "52", "type": "numeric", "distinct": "30", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS6e", "index": "53", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS6i", "index": "54", "type": "numeric", "distinct": "30", "missing": "0", "min": "5", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS6m", "index": "55", "type": "numeric", "distinct": "30", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "1" }, { "name": "ATS6p", "index": "56", "type": "numeric", "distinct": "29", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS6s", "index": "57", "type": "numeric", "distinct": "29", "missing": "0", "min": "5", "max": "7", "mean": "6", "stdev": "1" }, { "name": "ATS6v", "index": "58", "type": "numeric", "distinct": "29", "missing": "0", "min": "3", "max": "5", "mean": "4", "stdev": "0" }, { "name": "ATS7e", "index": "59", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "max": "6", "mean": "5", "stdev": "0" }, { "name": "ATS7i", "index": "60", "type": "numeric", "distinct": "30", "missing": "0", "min": "4", "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 }