A KNIME Workflow for Automated Structure Verification

SLAS Discovery - Tập 25 - Trang 950-956 - 2020
James A. Lumley1, Gary Sharman2, Thomas Wilkin1, Matthew Hirst1, Carlos Cobas3, Michael Goebel3
1Research IT, Eli Lilly and Company, Windlesham, Surrey, UK
2Analytical Technologies, Eli Lilly and Company, Windlesham, Surrey, UK
3Mestrelab Research, S.L., Santiago de Compostela, Galicia, Spain

Tài liệu tham khảo

DiMasi, 2016, Innovation in the Pharmaceutical Industry: New Estimates of R&D Costs, J. Health Econ., 47, 20, 10.1016/j.jhealeco.2016.01.012 Macarron, 2011, Impact of High-Throughput Screening in Biomedical Research, Nat. Rev. Drug Discov., 10, 188, 10.1038/nrd3368 Janzen, 2014, Screening Technologies for Small Molecule Discovery: The State of the Art, Chem. Biol., 21, 1162, 10.1016/j.chembiol.2014.07.015 Yan, 2004, New Combichem QC Standards Guard the Supply of Compounds and Ensure HTS Results, Mod. Drug Discov., 7, 30 Chan, 2002, Compound Library Management, Methods Mol. Biol., 190, 117 Janzen, 2009, Advances in Improving the Quality and Flexibility of Compound Management, J. Biomol. Screen., 14, 444, 10.1177/1087057109335262 Borman, 2017, Dispute Over the Legal Rights to an Anticancer Agent Continues, Chem. Eng. News, 95, 7 Marín, 2007, Optimization and Standardization of Liquid Chromatography-Mass Spectrometry Systems for the Analysis of Drug Discovery Compounds, J. Liq. Chromatogr. Relat. Technol., 31, 2, 10.1080/10826070701665451 Ramachandram, 2016, LCMS—A Review and a Recent Update, World J. Pharm. Pharm. Sci., 5, 377 Bremser, 1978, Hose—A Novel Substructure Code, Anal. Chim. Acta, 103, 355, 10.1016/S0003-2670(01)83100-7 Lodewyk, 2012, Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry, Chem. Rev., 112, 1839, 10.1021/cr200106v Casabianca, 2008, Ab Initio Calculations of NMR Chemical Shifts, J. Chem. Phys., 128, 052201, 10.1063/1.2816784 Elyashberg, 2009, Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist’s Dream, J. Cheminform., 1, 3, 10.1186/1758-2946-1-3 Golotvin, 2006, Automated Structure Verification Based on 1H NMR Prediction, Magn. Reson. Chem., 44, 524, 10.1002/mrc.1781 Thiele, 2011, Structure Verification of Small Molecules Using Mass Spectrometry and NMR Spectroscopy, Monatsh. Chem., 142, 717, 10.1007/s00706-011-0486-6 Golotvin, 2012, Concurrent Combined Verification: Reducing False Positives in Automated NMR Structure Verification through the Evaluation of Multiple Challenge Control Structures, Magn. Reson. Chem., 50, 429, 10.1002/mrc.3818 Golotvin, 2007, Automated Structure Verification Based on a Combination of 1D 1H NMR and 2D 1H13C HSQC Spectra, Magn. Reson. Chem., 45, 803, 10.1002/mrc.2034 Curcin, 2005, Web Services in the Life Sciences, Drug Discov. Today, 10, 865, 10.1016/S1359-6446(05)03481-1 Willcott, 2009, MestRe Nova, J. Am. Chem. Soc., 131, 10.1021/ja906709t Berthold, 2008, 319 KNIME Community. Erl Wood Nodes Home Page. https://www.knime.com/community/erlwood (accessed Dec 13, 2019). Dominguez, S. Score, Significance and Quality in the Context of an Automatic Verification System. https://resources.mestrelab.com/score-significance-and-quality-in-the-context-of-an-automatic-verification-system/ (accessed Dec 13, 2019).