Multi-channel GCN ensembled machine learning model for molecular aqueous solubility prediction on a clean dataset

[1] Kalo Z(2021)Development of a core evaluation framework of value-added medicines: report 2 on pharmaceutical policy perspectives Cost Eff Resour Alloc 19 42-200

[2] Petyko ZI(2019)Improving the odds of drug development success through human genomics: modelling study Sci Rep 9 18911-372

[3] Fricke FU(2020)Machine learning with physicochemical relationships: solubility prediction in organic solvents and water Nat Commun 16 187-7316

[4] Maniadakis N(2011)Aqueous solubility of crystalline and amorphous drugs: challenges in measurement Pharm Dev Technol 19 362-2972

[5] Tesar T(2019)Aqueous drug solubility: What do we measure, calculate and QSPR predict? Mini Rev Med Chem 20 7312-357

[6] Podrazilova K(2010)Experimental solubility profiling of marketed CNS drugs, exploring solubility limit of CNS discovery candidate Bioorg Med Chem Lett 9 63-1005

[7] Espin J(2017)Can human experts predict solubility better than computers? J Cheminform 11 2962-158

[8] Inotai A(2014)Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules? Mol Pharm 41 354-1575

[9] Hingorani AD(2001)Prediction of drug structure by the general solubility equation (GSE) J Chem Inf Comput Sci 44 1000-3580

[10] Kuan V(2004)ESOL: Estimating aqueous solubility directly from molecular structure J Chem Inf Comput Sci 47 150-3135

[1] Kalo Z(2021)Development of a core evaluation framework of value-added medicines: report 2 on pharmaceutical policy perspectives Cost Eff Resour Alloc 19 42-200

[2] Petyko ZI(2019)Improving the odds of drug development success through human genomics: modelling study Sci Rep 9 18911-372

[3] Fricke FU(2020)Machine learning with physicochemical relationships: solubility prediction in organic solvents and water Nat Commun 16 187-7316

[4] Maniadakis N(2011)Aqueous solubility of crystalline and amorphous drugs: challenges in measurement Pharm Dev Technol 19 362-2972

[5] Tesar T(2019)Aqueous drug solubility: What do we measure, calculate and QSPR predict? Mini Rev Med Chem 20 7312-357

[6] Podrazilova K(2010)Experimental solubility profiling of marketed CNS drugs, exploring solubility limit of CNS discovery candidate Bioorg Med Chem Lett 9 63-1005

[7] Espin J(2017)Can human experts predict solubility better than computers? J Cheminform 11 2962-158

[8] Inotai A(2014)Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules? Mol Pharm 41 354-1575

[9] Hingorani AD(2001)Prediction of drug structure by the general solubility equation (GSE) J Chem Inf Comput Sci 44 1000-3580

[10] Kuan V(2004)ESOL: Estimating aqueous solubility directly from molecular structure J Chem Inf Comput Sci 47 150-3135