TY - JOUR AU - Coles, S. J. AU - Day, N. E. AU - Murray-Rust, P. AU - Rzepa, H. S. AU - Zhang, Y. PY - 2005 DA - 2005// TI - Enhancement of the chemical semantic web through the use of InChI identifiers JO - Org Biomol Chem VL - 3 UR - https://doi.org/10.1039/b502828k DO - 10.1039/b502828k ID - Coles2005 ER - TY - JOUR AU - Lawson, A. J. AU - Kallies, H. PY - 1990 DA - 1990// TI - Multistep reactions: the RABBIT approach JO - J Chem Inf Model VL - 30 UR - https://doi.org/10.1021/ci00068a013 DO - 10.1021/ci00068a013 ID - Lawson1990 ER - TY - JOUR AU - Fialkowski, M. AU - Bishop, K. J. M. AU - Chubukov, V. A. AU - Campbell, C. J. AU - Grzybowski, B. A. PY - 2005 DA - 2005// TI - Architecture and evolution of organic chemistry JO - Angew Chemie Int Ed VL - 44 UR - https://doi.org/10.1002/anie.200502272 DO - 10.1002/anie.200502272 ID - Fialkowski2005 ER - TY - JOUR AU - Grzybowski, B. A. AU - Bishop, K. J. M. AU - Kowalczyk, B. AU - Wilmer, C. E. PY - 2009 DA - 2009// TI - The “wired” universe of organic chemistry JO - Nat Chem VL - 1 UR - https://doi.org/10.1038/nchem.136 DO - 10.1038/nchem.136 ID - Grzybowski2009 ER - TY - JOUR AU - Kowalik, M. AU - Gothard, C. M. AU - Drews, A. M. AU - Gothard, N. A. AU - Weckiewicz, A. AU - Fuller, P. E. AU - Grzybowski, B. A. AU - Bishop, K. J. M. PY - 2012 DA - 2012// TI - Parallel optimization of synthetic pathways within the network of organic chemistry JO - Angew Chemie Int Ed VL - 51 UR - https://doi.org/10.1002/anie.201202209 DO - 10.1002/anie.201202209 ID - Kowalik2012 ER - TY - JOUR AU - Fuller, P. E. AU - Gothard, C. M. AU - Gothard, N. A. AU - Weckiewicz, A. AU - Grzybowski, B. A. PY - 2012 DA - 2012// TI - Chemical network algorithms for the risk assessment and management of chemical threats JO - Angew Chemie VL - 124 UR - https://doi.org/10.1002/ange.201202210 DO - 10.1002/ange.201202210 ID - Fuller2012 ER - TY - JOUR AU - Soh, S. AU - Wei, Y. AU - Kowalczyk, B. AU - Gothard, C. M. AU - Baytekin, B. AU - Gothard, N. AU - Grzybowski, B. A. PY - 2012 DA - 2012// TI - Estimating chemical reactivity and cross-influence from collective chemical knowledge JO - Chem Sci VL - 3 UR - https://doi.org/10.1039/c2sc00011c DO - 10.1039/c2sc00011c ID - Soh2012 ER - TY - JOUR AU - Gothard, C. M. AU - Soh, S. AU - Gothard, N. A. AU - Kowalczyk, B. AU - Wei, Y. AU - Baytekin, B. AU - Grzybowski, B. A. PY - 2012 DA - 2012// TI - Rewiring chemistry: algorithmic discovery and experimental validation of one-pot reactions in the network of organic chemistry JO - Angew Chemie VL - 124 UR - https://doi.org/10.1002/ange.201202155 DO - 10.1002/ange.201202155 ID - Gothard2012 ER - TY - JOUR AU - Jacob, P. -. M. AU - Yamin, P. AU - Perez-Storey, C. AU - Hopgood, M. AU - Lapkin, A. A. PY - 2016 DA - 2016// TI - Towards automation of chemical process route selection based on data mining JO - Green Chem ID - Jacob2016 ER - TY - STD TI - RELX Intellectual Properties SA (2016) Reaxys. https://www.reaxys.com/. Accessed 8 Feb 2017 UR - https://www.reaxys.com/ ID - ref10 ER - TY - STD TI - Elsevier R&D Solutions (2016) Reaxys fact sheet. https://www.elsevier.com/__data/assets/pdf_file/0005/91616/RDS_FactSheet_Reaxys_Oct_2016-WEB.PDF. Accessed 27 Feb 2017 UR - https://www.elsevier.com/__data/assets/pdf_file/0005/91616/RDS_FactSheet_Reaxys_Oct_2016-WEB.PDF ID - ref11 ER - TY - JOUR AU - Murray-Rust, P. AU - Rzepa, H. S. PY - 2011 DA - 2011// TI - CML: evolution and design JO - J Cheminform VL - 3 UR - https://doi.org/10.1186/1758-2946-3-44 DO - 10.1186/1758-2946-3-44 ID - Murray-Rust2011 ER - TY - JOUR AU - Murray-Rust, P. AU - Townsend, J. A. AU - Adams, S. E. AU - Phadungsukanan, W. AU - Thomas, J. PY - 2011 DA - 2011// TI - The semantics of chemical markup language (CML): dictionaries and conventions JO - J Cheminform VL - 3 UR - https://doi.org/10.1186/1758-2946-3-43 DO - 10.1186/1758-2946-3-43 ID - Murray-Rust2011 ER - TY - JOUR AU - Weininger, D. PY - 1988 DA - 1988// TI - SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules JO - J Chem Inf Model VL - 28 UR - https://doi.org/10.1021/ci00057a005 DO - 10.1021/ci00057a005 ID - Weininger1988 ER - TY - JOUR AU - Heller, S. AU - McNaught, A. AU - Stein, S. AU - Tchekhovskoi, D. AU - Pletnev, I. PY - 2013 DA - 2013// TI - InChI—the worldwide chemical structure identifier standard JO - J Cheminform VL - 5 UR - https://doi.org/10.1186/1758-2946-5-7 DO - 10.1186/1758-2946-5-7 ID - Heller2013 ER - TY - JOUR AU - Warr, W. A. PY - 2011 DA - 2011// TI - Representation of chemical structures JO - Wiley Interdiscip Rev Comput Mol Sci VL - 1 UR - https://doi.org/10.1002/wcms.36 DO - 10.1002/wcms.36 ID - Warr2011 ER - TY - JOUR AU - Willett, P. PY - 2008 DA - 2008// TI - From chemical documentation to chemoinformatics: 50 years of chemical information science JO - J Inf Sci VL - 34 UR - https://doi.org/10.1177/0165551507084631 DO - 10.1177/0165551507084631 ID - Willett2008 ER - TY - JOUR AU - Miller, M. A. PY - 2002 DA - 2002// TI - Chemical database techniques in drug discovery JO - Nat Rev Drug Discov VL - 1 UR - https://doi.org/10.1038/nrd745 DO - 10.1038/nrd745 ID - Miller2002 ER - TY - JOUR AU - Morgan, H. L. PY - 1965 DA - 1965// TI - The generation of a unique machine description for chemical structures: a technique developed at chemical abstracts service JO - J Chem Doc VL - 5 UR - https://doi.org/10.1021/c160017a018 DO - 10.1021/c160017a018 ID - Morgan1965 ER - TY - JOUR AU - Willett, P. PY - 2011 DA - 2011// TI - Chemoinformatics: a history JO - Wiley Interdiscip Rev Comput Mol Sci VL - 1 UR - https://doi.org/10.1002/wcms.1 DO - 10.1002/wcms.1 ID - Willett2011 ER - TY - JOUR AU - Ray, L. C. AU - Kirsch, R. A. PY - 1957 DA - 1957// TI - Finding chemical records by digital computers JO - Science VL - 126 UR - https://doi.org/10.1126/science.126.3278.814 DO - 10.1126/science.126.3278.814 ID - Ray1957 ER - TY - JOUR AU - Warr, W. A. PY - 2015 DA - 2015// TI - Many InChIs and quite some feat JO - J Comput Aided Mol Des VL - 29 UR - https://doi.org/10.1007/s10822-015-9854-3 DO - 10.1007/s10822-015-9854-3 ID - Warr2015 ER - TY - JOUR AU - Brown, N. PY - 2009 DA - 2009// TI - Chemoinformatics: an introduction for computer scientists JO - ACM Comput Surv VL - 41 UR - https://doi.org/10.1145/1459352.1459353 DO - 10.1145/1459352.1459353 ID - Brown2009 ER - TY - JOUR AU - Gasteiger, J. PY - 2006 DA - 2006// TI - Chemoinformatics: a new field with a long tradition JO - Anal Bioanal Chem VL - 384 UR - https://doi.org/10.1007/s00216-005-0065-y DO - 10.1007/s00216-005-0065-y ID - Gasteiger2006 ER - TY - JOUR AU - Bauerschmidt, S. AU - Gasteiger, J. PY - 1997 DA - 1997// TI - Overcoming the limitations of a connection table description: a universal representation of chemical species JO - J Chem Inf Model VL - 37 ID - Bauerschmidt1997 ER - TY - STD TI - BIOVIA (2017) CTFile Formats. San Diego, CA. http://media.accelrys.com/downloads/ctfile-formats/ctfile-formats.zip. Accessed 23 Feb 2017 UR - http://media.accelrys.com/downloads/ctfile-formats/ctfile-formats.zip ID - ref26 ER - TY - JOUR AU - Jong, W. A. AU - Walker, A. M. AU - Hanwell, M. D. PY - 2013 DA - 2013// TI - From data to analysis: linking NWChem and Avogadro with the syntax and semantics of chemical markup language JO - J Cheminform VL - 5 UR - https://doi.org/10.1186/1758-2946-5-25 DO - 10.1186/1758-2946-5-25 ID - Jong2013 ER - TY - JOUR AU - Beisken, S. AU - Meinl, T. AU - Wiswedel, B. AU - Figueiredo, L. F. AU - Berthold, M. AU - Steinbeck, C. PY - 2013 DA - 2013// TI - KNIME-CDK: workflow-driven cheminformatics JO - BMC Bioinform VL - 14 UR - https://doi.org/10.1186/1471-2105-14-257 DO - 10.1186/1471-2105-14-257 ID - Beisken2013 ER - TY - JOUR AU - Phadungsukanan, W. AU - Kraft, M. AU - Townsend, J. A. AU - Murray-Rust, P. PY - 2012 DA - 2012// TI - The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem JO - J Cheminform VL - 4 UR - https://doi.org/10.1186/1758-2946-4-15 DO - 10.1186/1758-2946-4-15 ID - Phadungsukanan2012 ER - TY - JOUR AU - Bone, R. G. A. AU - Firth, M. A. AU - Sykes, R. A. PY - 1999 DA - 1999// TI - SMILES extensions for pattern matching and molecular transformations: applications in chemoinformatics JO - J Chem Inf Model VL - 39 ID - Bone1999 ER - TY - JOUR AU - Warr, W. A. PY - 2014 DA - 2014// TI - A short review of chemical reaction database systems, computer-aided synthesis design, reaction prediction and synthetic feasibility JO - Mol Inform VL - 33 UR - https://doi.org/10.1002/minf.201400052 DO - 10.1002/minf.201400052 ID - Warr2014 ER - TY - JOUR AU - McNaught, A. PY - 2006 DA - 2006// TI - The IUPAC international chemical identifier JO - Chem Int VL - 28 ID - McNaught2006 ER - TY - JOUR AU - Williams, A. J. PY - 2008 DA - 2008// TI - Internet-based tools for communication and collaboration in chemistry JO - Drug Discov Today VL - 13 UR - https://doi.org/10.1016/j.drudis.2008.03.015 DO - 10.1016/j.drudis.2008.03.015 ID - Williams2008 ER - TY - JOUR AU - Pletnev, I. AU - Erin, A. AU - McNaught, A. AU - Blinov, K. AU - Tchekhovskoi, D. AU - Heller, S. PY - 2012 DA - 2012// TI - InChIKey collision resistance: an experimental testing JO - J Cheminform VL - 4 UR - https://doi.org/10.1186/1758-2946-4-39 DO - 10.1186/1758-2946-4-39 ID - Pletnev2012 ER - TY - JOUR AU - Grethe, G. AU - Goodman, J. M. AU - Allen, C. H. PY - 2013 DA - 2013// TI - International chemical identifier for reactions (RInChI) JO - J Cheminform VL - 5 UR - https://doi.org/10.1186/1758-2946-5-45 DO - 10.1186/1758-2946-5-45 ID - Grethe2013 ER - TY - JOUR AU - Heller, S. R. AU - McNaught, A. PY - 2009 DA - 2009// TI - The IUPAC international chemical identifier (InChI) JO - Chem Int VL - 31 ID - Heller2009 ER - TY - STD TI - Day NE, InChI Trust (2011) InChI FAQ. http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html. Accessed 28 May 2014 UR - http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html ID - ref37 ER - TY - STD TI - InChI Trust About the InChI Trust. http://www.inchi-trust.org/about-the-inchi-trust/. Accessed 28 May 2014 UR - http://www.inchi-trust.org/about-the-inchi-trust/ ID - ref38 ER - TY - STD TI - Blanke G (2016) International chemical identifier for reactions Version 0.03. http://www.inchi-trust.org/download/RInChI/RInChI V0-03-7.pdf http://www.inchi-trust.org/download/RInChI/RInChI V0-03-7.pdf. Accessed 16 Nov 2016 UR - http://www.inchi-trust.org/download/RInChI/RInChI ID - ref39 ER - TY - JOUR AU - Zakrzewski, J. AU - Smalley, A. P. AU - Kabeshov, M. A. AU - Gaunt, M. J. AU - Lapkin, A. A. PY - 2016 DA - 2016// TI - Continuous-flow synthesis and derivatization of aziridines through palladium-catalyzed C(sp 3) − H activation JO - Angew Chemie VL - 128 UR - https://doi.org/10.1002/ange.201602483 DO - 10.1002/ange.201602483 ID - Zakrzewski2016 ER - TY - JOUR AU - Bavykin, D. V. AU - Lapkin, A. A. AU - Kolaczkowski, S. T. AU - Plucinski, P. K. PY - 2005 DA - 2005// TI - Selective oxidation of alcohols in a continuous multifunctional reactor: ruthenium oxide catalysed oxidation of benzyl alcohol JO - Appl Catal A Gen VL - 288 UR - https://doi.org/10.1016/j.apcata.2005.04.042 DO - 10.1016/j.apcata.2005.04.042 ID - Bavykin2005 ER - TY - JOUR AU - Jang, M. AU - Jo, Y. AU - Oh, I. -. K. AU - Jung, H. AU - Lee, S. PY - 2009 DA - 2009// TI - Suzuki–Miyaura coupling reactions using phosphite ligands JO - Synthesis (Stuttg) VL - 2009 UR - https://doi.org/10.1055/s-0029-1216822 DO - 10.1055/s-0029-1216822 ID - Jang2009 ER - TY - STD TI - Chemspider InChIToCSID. https://www.chemspider.com/InChI.asmx?op=InChIToCSID. Accessed 10 May 2016 UR - https://www.chemspider.com/InChI.asmx?op=InChIToCSID ID - ref43 ER - TY - JOUR AU - Sheldon, R. A. PY - 2007 DA - 2007// TI - The E factor: fifteen years on JO - Green Chem VL - 9 UR - https://doi.org/10.1039/b713736m DO - 10.1039/b713736m ID - Sheldon2007 ER - TY - JOUR AU - Andraos, J. PY - 2009 DA - 2009// TI - Global green chemistry metrics analysis algorithm and spreadsheets: evaluation of the material efficiency performances of synthesis plans for oseltamivir phosphate (Tamiflu) as a test case JO - Org Process Res Dev VL - 13 UR - https://doi.org/10.1021/op800157z DO - 10.1021/op800157z ID - Andraos2009 ER - TY - JOUR AU - Roschangar, F. AU - Sheldon, R. A. AU - Senanayake, C. H. PY - 2015 DA - 2015// TI - Overcoming barriers to green chemistry in the pharmaceutical industry: the Green Aspiration Level™ concept JO - Green Chem VL - 17 UR - https://doi.org/10.1039/C4GC01563K DO - 10.1039/C4GC01563K ID - Roschangar2015 ER -