{ "data_id": "6375", "name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3346", "exact_name": "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3346", "version": 1, "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: CHEMBL3346 (TID: CHEMBL3346), and it has 29 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist).", "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": "2016-04-04 17:38:30", "update_comment": null, "last_update": "2016-04-04 17:38:30", "licence": "Public", "status": "deactivated", "error_message": null, "url": "https:\/\/www.openml.org\/data\/download\/1859500\/data_34818.arff", "default_target_attribute": "pXC50", "row_id_attribute": "molecule_id", "ignore_attribute": null, "runs": 0, "suggest": { "input": [ "QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3346", "This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3346 (TID: CHEMBL3346), and it has 29 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist). " ], "weight": 5 }, "qualities": { "NumberOfInstances": 29, "NumberOfFeatures": 45, "NumberOfClasses": 0, "NumberOfMissingValues": 0, "NumberOfInstancesWithMissingValues": 0, "NumberOfNumericFeatures": 44, "NumberOfSymbolicFeatures": 1, "Quartile1SkewnessOfNumericAtts": -0.24221275931825492, "MeanMeansOfNumericAtts": 44.55800940438871, "Quartile1StdDevOfNumericAtts": 0.016070451033138835, "AutoCorrelation": 0.5788928571428571, "MeanMutualInformation": null, "Quartile2AttributeEntropy": null, "ClassEntropy": null, "MeanNoiseToSignalRatio": null, "Quartile2KurtosisOfNumericAtts": 0.11549218711390496, "Dimensionality": 1.5517241379310345, "MeanNominalAttDistinctValues": null, "Quartile2MeansOfNumericAtts": 6.8870862068965515, "EquivalentNumberOfAtts": null, "MeanSkewnessOfNumericAtts": 0.6160538704491225, "Quartile2MutualInformation": null, "MajorityClassPercentage": null, "MeanStdDevOfNumericAtts": 5.679437492262653, "Quartile2SkewnessOfNumericAtts": 0.2728285058657284, "MajorityClassSize": null, "MinAttributeEntropy": null, "PercentageOfBinaryFeatures": 0, "Quartile2StdDevOfNumericAtts": 1.3742748192829168, "MaxAttributeEntropy": null, "MinKurtosisOfNumericAtts": -1.2580302154378549, "PercentageOfInstancesWithMissingValues": 0, "Quartile3AttributeEntropy": null, "MaxKurtosisOfNumericAtts": 29.000000000000018, "MinMeansOfNumericAtts": 0, "PercentageOfMissingValues": 0, "Quartile3KurtosisOfNumericAtts": 1.2237010846686758, "MaxMeansOfNumericAtts": 810.716551724138, "MinMutualInformation": null, "PercentageOfNumericFeatures": 97.77777777777777, "Quartile3MeansOfNumericAtts": 54.95862068965518, "MaxMutualInformation": null, "MinNominalAttDistinctValues": null, "PercentageOfSymbolicFeatures": 2.2222222222222223, "Quartile3MutualInformation": null, "MaxNominalAttDistinctValues": null, "MinSkewnessOfNumericAtts": -2.8377331024903505, "Quartile1AttributeEntropy": null, "Quartile3SkewnessOfNumericAtts": 0.7604156582211161, "MaxSkewnessOfNumericAtts": 5.385164807134492, "MinStdDevOfNumericAtts": 0, "Quartile1KurtosisOfNumericAtts": -0.8373447397301801, "Quartile3StdDevOfNumericAtts": 6.2878214977894595, "MaxStdDevOfNumericAtts": 104.31366552976728, "MinorityClassPercentage": null, "MinorityClassSize": null, "Quartile1MeansOfNumericAtts": 0.27191379310344826, "StdvNominalAttDistinctValues": null, "MeanAttributeEntropy": null, "NumberOfBinaryFeatures": 0, "Quartile1MutualInformation": null, "MeanKurtosisOfNumericAtts": 2.9227590803007093 }, "tags": [ { "tag": "MetaQSAR", "uploader": "62" } ], "features": [ { "name": "pXC50", "index": "44", "type": "numeric", "distinct": "27", "missing": "0", "target": "1", "min": "5", "max": "7", "mean": "7", "stdev": "1" }, { "name": "molecule_id", "index": "0", "type": "nominal", "distinct": "29", "missing": "0", "identifier": "1", "distr": [] }, { "name": "AMW", "index": "1", "type": "numeric", "distinct": "20", "missing": "0", "min": "6", "max": "8", "mean": "7", "stdev": "0" }, { "name": "C.", "index": "2", "type": "numeric", "distinct": "16", "missing": "0", "min": "31", "max": "39", "mean": "35", "stdev": "2" }, { "name": "H.", "index": "3", "type": "numeric", "distinct": "17", "missing": "0", "min": "48", "max": "57", "mean": "52", "stdev": "2" }, { "name": "Me", "index": "4", "type": "numeric", "distinct": "9", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mi", "index": "5", "type": "numeric", "distinct": "13", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mp", "index": "6", "type": "numeric", "distinct": "17", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "Mv", "index": "7", "type": "numeric", "distinct": "17", "missing": "0", "min": "1", "max": "1", "mean": "1", "stdev": "0" }, { "name": "MW", "index": "8", "type": "numeric", "distinct": "20", "missing": "0", "min": "666", "max": "1030", "mean": "811", "stdev": "104" }, { "name": "N.", "index": "9", "type": "numeric", "distinct": "15", "missing": "0", "min": "5", "max": "8", "mean": "6", "stdev": "1" }, { "name": "nAB", "index": "10", "type": "numeric", "distinct": "5", "missing": "0", "min": "0", "max": "18", "mean": "10", "stdev": "4" }, { "name": "nAT", "index": "11", "type": "numeric", "distinct": "17", "missing": "0", "min": "94", "max": "142", "mean": "116", "stdev": "14" }, { "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": "6", "max": "23", "mean": "17", "stdev": "4" }, { "name": "nBO", "index": "14", "type": "numeric", "distinct": "14", "missing": "0", "min": "47", "max": "74", "mean": "58", "stdev": "7" }, { "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": "19", "missing": "0", "min": "96", "max": "145", "mean": "118", "stdev": "14" }, { "name": "nC", "index": "17", "type": "numeric", "distinct": "12", "missing": "0", "min": "34", "max": "47", "mean": "40", "stdev": "4" }, { "name": "nCL", "index": "18", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nCsp", "index": "19", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nCsp2", "index": "20", "type": "numeric", "distinct": "9", "missing": "0", "min": "6", "max": "23", "mean": "16", "stdev": "4" }, { "name": "nCsp3", "index": "21", "type": "numeric", "distinct": "11", "missing": "0", "min": "16", "max": "29", "mean": "24", "stdev": "4" }, { "name": "nDB", "index": "22", "type": "numeric", "distinct": "5", "missing": "0", "min": "5", "max": "9", "mean": "7", "stdev": "1" }, { "name": "nF", "index": "23", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nH", "index": "24", "type": "numeric", "distinct": "15", "missing": "0", "min": "47", "max": "71", "mean": "60", "stdev": "8" }, { "name": "nHet", "index": "25", "type": "numeric", "distinct": "10", "missing": "0", "min": "12", "max": "24", "mean": "16", "stdev": "3" }, { "name": "nHM", "index": "26", "type": "numeric", "distinct": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "nI", "index": "27", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "nN", "index": "28", "type": "numeric", "distinct": "5", "missing": "0", "min": "5", "max": "11", "mean": "7", "stdev": "2" }, { "name": "nO", "index": "29", "type": "numeric", "distinct": "5", "missing": "0", "min": "6", "max": "11", "mean": "8", "stdev": "2" }, { "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": "3", "missing": "0", "min": "0", "max": "2", "mean": "1", "stdev": "1" }, { "name": "nSK", "index": "32", "type": "numeric", "distinct": "13", "missing": "0", "min": "47", "max": "71", "mean": "56", "stdev": "7" }, { "name": "nTB", "index": "33", "type": "numeric", "distinct": "1", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "nX", "index": "34", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" }, { "name": "O.", "index": "35", "type": "numeric", "distinct": "15", "missing": "0", "min": "6", "max": "8", "mean": "7", "stdev": "1" }, { "name": "RBF", "index": "36", "type": "numeric", "distinct": "19", "missing": "0", "min": "0", "max": "0", "mean": "0", "stdev": "0" }, { "name": "RBN", "index": "37", "type": "numeric", "distinct": "9", "missing": "0", "min": "14", "max": "27", "mean": "20", "stdev": "4" }, { "name": "SCBO", "index": "38", "type": "numeric", "distinct": "12", "missing": "0", "min": "53", "max": "89", "mean": "69", "stdev": "9" }, { "name": "Se", "index": "39", "type": "numeric", "distinct": "20", "missing": "0", "min": "94", "max": "143", "mean": "116", "stdev": "14" }, { "name": "Si", "index": "40", "type": "numeric", "distinct": "20", "missing": "0", "min": "106", "max": "162", "mean": "132", "stdev": "16" }, { "name": "Sp", "index": "41", "type": "numeric", "distinct": "20", "missing": "0", "min": "60", "max": "89", "mean": "73", "stdev": "8" }, { "name": "Sv", "index": "42", "type": "numeric", "distinct": "20", "missing": "0", "min": "57", "max": "84", "mean": "68", "stdev": "8" }, { "name": "X.", "index": "43", "type": "numeric", "distinct": "2", "missing": "0", "min": "0", "max": "1", "mean": "0", "stdev": "0" } ], "nr_of_issues": 0, "nr_of_downvotes": 0, "nr_of_likes": 0, "nr_of_downloads": 0, "total_downloads": 0, "reach": 0, "reuse": 3, "impact_of_reuse": 0, "reach_of_reuse": 0, "impact": 3 }