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      Practical High-Throughput Experimentation for Chemists

      rapid-communication
      Author(s):
      Publication date (Electronic):
      Journal: ACS Medicinal Chemistry Letters
      Publisher: American Chemical Society
      Keywords: High-throughput experimentation

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          Abstract

          Large arrays of hypothesis-driven, rationally designed experiments are powerful tools for solving complex chemical problems. Conceptual and practical aspects of chemical high-throughput experimentation are discussed. A case study in the application of high-throughput experimentation to a key synthetic step in a drug discovery program and subsequent optimization for the first large scale synthesis of a drug candidate is exemplified.

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          Most cited references33

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          Discovery of an α-amino C-H arylation reaction using the strategy of accelerated serendipity.

          Andrew McNally, Christopher K. Prier, David MacMillan (2011)
          Serendipity has long been a welcome yet elusive phenomenon in the advancement of chemistry. We sought to exploit serendipity as a means of rapidly identifying unanticipated chemical transformations. By using a high-throughput, automated workflow and evaluating a large number of random reactions, we have discovered a photoredox-catalyzed C-H arylation reaction for the construction of benzylic amines, an important structural motif within pharmaceutical compounds that is not readily accessed via simple substrates. The mechanism directly couples tertiary amines with cyanoaromatics by using mild and operationally trivial conditions.
          Article 0 comments Cited 248 times – based on 0 reviews     Review now
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            Organic chemistry. Nanomole-scale high-throughput chemistry for the synthesis of complex molecules.

            Alexander Buitrago Santanilla, Erik L Regalado, Tony Pereira … (2015)
            At the forefront of new synthetic endeavors, such as drug discovery or natural product synthesis, large quantities of material are rarely available and timelines are tight. A miniaturized automation platform enabling high-throughput experimentation for synthetic route scouting to identify conditions for preparative reaction scale-up would be a transformative advance. Because automated, miniaturized chemistry is difficult to carry out in the presence of solids or volatile organic solvents, most of the synthetic "toolkit" cannot be readily miniaturized. Using palladium-catalyzed cross-coupling reactions as a test case, we developed automation-friendly reactions to run in dimethyl sulfoxide at room temperature. This advance enabled us to couple the robotics used in biotechnology with emerging mass spectrometry-based high-throughput analysis techniques. More than 1500 chemistry experiments were carried out in less than a day, using as little as 0.02 milligrams of material per reaction.
            Article 0 comments Cited 173 times – based on 0 reviews     Review now
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              A robustness screen for the rapid assessment of chemical reactions.

              Karl Collins, Frank Glorius (2013)
              In contrast to the rapidity with which scientific information is published, the application of new knowledge often remains slow, and we believe this to be particularly true of newly developed synthetic organic chemistry methodology. Consequently, methods to assess and identify robust chemical reactions are desirable, and would directly facilitate the application of newly reported synthetic methodology to complex synthetic problems. Here, we describe a simple process for assessing the likely scope and limitations of a chemical reaction beyond the idealized reaction conditions initially reported. Using simple methods and common analytical techniques we demonstrate a rapid assessment of an established chemical reaction, and also propose a simplified analysis that may be reported alongside new synthetic methodology.
              Article 0 comments Cited 158 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (nlm-ta): ACS Med Chem Lett
                Journal ID (iso-abbrev): ACS Med Chem Lett
                Journal ID (publisher-id): ml
                Journal ID (coden): amclct
                Title: ACS Medicinal Chemistry Letters
                Publisher: American Chemical Society
                ISSN (Electronic): 1948-5875
                Publication date (Electronic): 17 May 2017
                Publication date Collection: 08 June 2017
                Publication date PMC-release: 17 May 2017
                Volume: 8
                Issue: 6
                Pages: 601-607
                Affiliations
                [1]Department of Process Research & Development, Merck & Co., Inc. , 126 East Lincoln Avenue, Rahway, New Jersey 07065, United States
                Author notes
                Article
                DOI: 10.1021/acsmedchemlett.7b00165
                PMC ID: 5467193
                PubMed ID: 28626518
                SO-VID: 64bd1cab-53ab-43b9-b49c-907f4dc8ab05
                Copyright © Copyright © 2017 American Chemical Society
                License:

                This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

                History
                Date received : 14 April 2017
                Date accepted : 17 May 2017
                Categories
                Subject: Innovations
                Custom metadata
                document-id-old-9 ml7b00165
                document-id-new-14 ml-2017-001657
                ccc-price

                ScienceOpen disciplines: Pharmaceutical chemistry
                Keywords: high-throughput experimentation
                Data availability:
                ScienceOpen disciplines: Pharmaceutical chemistry
                Keywords: high-throughput experimentation

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