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MARM Technical Abstracts MARM 1 High-throughput chemistry: An asset to the modern academic chemist Michael C. Nicastri, [email protected]. Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania, United States High-throughput experimentation (HTE) has become common place for chemists at the University of Pennsylvania. Techniques in HTE enable academic chemists to study reaction discovery and optimization in greater depth, in less time, and more cost effectively. Academic workflows for HTE are tailored to support bespoke experimental arrays rather than preset experimental designs. The capability to setup custom experiments has been crucial for HTE to facilitate the successful exploration of hypothetical chemical transformations. The HTE laboratory is maintained as a core facility within in the chemistry department, providing resources, training, and expertise to academic researchers. Over the past ten years, the services provide by the HTE laboratory have had a positive impact on the quality and efficiency of published chemistry research at the University of Pennsylvania. MARM 2 HTE in medicinal chemistry Spencer Dreher, [email protected]. Process Chemistry, Merck, Metuchen, New Jersey, United States High throughput experimentation (HTE) chemistry has been evolving in leaps and bounds. In industry and academic labs, reactions are run in increasingly miniaturized and parallelized format changing the very nature of what we can make and the overall cost-structure of synthesis. At Merck, HTE was initiated in Process Chemistry to rapidly solve difficult problems and has more recently become pervasive in Medicinal Chemistry labs for problem-solving and library synthesis. In Med-chem, nanomole-scale screening can uncover unique conditions for micromole scale parallel synthesis libraries to greatly increase hit rates. In addition, increasingly, direct-to-biology approaches allow for nanomole-scale reaction arrays wherein parallel conditions are applied to parallel reactions and successful reactions are tested directly in biology, without chromatographic purification. In the very near future, the data that is generated in these experiments will be used to create models to help predict successful conditions to minimize the need for screening. Massively parallel, integrated chemistry/ biology with data-driven conditions prediction is on the horizon for discovering new drugs rapidly, and cheaply. MARM 3 Bigger isn’t always better: Efficiency gains through smaller reactions in Discovery High-Throughput Chemistry at GSK Nicole C. Goodwin, [email protected]. Medicinal Chemistry, Pharma R&D, GlaxoSmithKline USA, Collegeville, Pennsylvania, United States High throughput experimentation (HTE) has had a revolutionary impact on the pharmaceutical industry. While HTE is more often associated with in vitro screening of large compound libraries or reaction screening for the optimization of single chemical transformations, the application of HTE principles to medicinal chemistry lays an important foundation on how we prosecute our chemistries to deliver on programs to ultimately provide high quality drug candidates to patients. Automation and miniaturization of chemistry activities have allowed for increased efficiencies in reaction development, parallel synthesis, and other enabling technologies that innovate and drive success in GSK's discovery chemistry groups. Selected applications of these technologies will be presented in this talk. MARM 4 Development of the High Throughput Experimentation (HTE) core facility at the University of Delaware: Design, implementation, applications, and innovations Donald A. Watson, [email protected]. Chemistry/Biochemsitry, University of Delaware, Newark, Delaware, United States For the past decade or more, the use of High Throughput Experimentation (HTE) modalities has been commonplace in industrial labs and is widely used to speed the identification and development of new chemical reactions. At the same time, the use of HTE methods has been more limited in academic settings, in part due to the cost and complexity of establishing an HTE Core Facility. In this talk, I will discuss our successful efforts to design and build the HTE Core at the University of Delaware. I will discuss both the equipment and cost considerations that have guided our design and implementation. I will also highlight some of the reaction discovery that the UD HTE Core has enabled in my lab’s research. Finally, I will discuss our innovations in analytical methods for asymmetric catalysis discovery using HTE. MARM 5 Enabling medicinal chemistry through high-throughput experimentation Simon Berritt, [email protected]. WWRD, Pfizer Global Research and Development, Groton, Connecticut, United States High-throughput experimentation plays a pivotal role in drug discovery and development, and as the synthesis of medicinal chemistry targets and libraries expand beyond amidations and SnAr reactions to more challenging chemo- and biocatalyzed transformations, the need to quickly identify best conditions covering a broad range of sterically & electronically diverse monomers and templates becomes paramount. Herein, we present ongoing efforts to rapidly test multivariate reactions crossing both monomers and templates, detailing successes, failures, and the applicability of this workflow to Big-Data generation. MARM 6 Multiple ways to virtually engage students in chemistry labs Audrey S. Smeltzer Schwab, [email protected]. Science, Muhlenberg High School and Penn State University, Temple, Pennsylvania, United States Because of the coronavirus, the format for experimentation in chemistry had to change. However, the skills and knowledge gained from experimentation is still important. Therefore, this presentation will show many ways to engage students virtually in chemistry Furthermore, this presentation will also explain how to adapt labs to incorporate the necessary objectives or skills while engaging students at home. Additionally, this presentation will allow participants to ask questions and ways to modify their current experiments into the virtual world. MARM 7 PubChem and its application for cheminformatics education Sunghwan Kim, [email protected], Evan Bolton. National Library of Medicine, National Institutes of Health, Bethesda, Maryland, United States PubChem (https://pubchem.ncbi.nlm.nih.gov) is a chemical information resource, developed and maintained by the U.S. National Institutes of Health. It contains a large corpus of publicly chemical data collected from more than 700 data sources. Visited by millions of users every month, it serves a wide range of audiences, from scientific communities to the general public. Considering that many PubChem users are undergraduate and graduate students at academic institutions, it has great potential as a cheminformatics education resource. In this presentation, we will give a brief overview of PubChem’s data content, tools, and services. Important aspects of PubChem as cheminformatics education will be discussed, including data quality and accuracy, data provenance and governance, and structure standardization. Besides, we will discuss PubChem’s education and outreach efforts, including the PubChem Laboratory Chemical Safety Summary (LCSS) and the Cheminformatics On-Line Chemistry Course (OLCC). MARM 8 Secondary chemistry teaching: Do you know the facts? Terri M. Chambers1, Jared Breakall6, [email protected], Etta C. Gravely3, [email protected], William Hunter5, [email protected], JenniFer B. Nielson4, [email protected], Ellen J. Yezierski2. (1) American Chemical Society, Washington, District of Columbia, United States (2) Chemistry & Biochemistry, Miami University, Oxford, Ohio, United States (3) North Carolina AT Univ, Greensboro, North Carolina, United States (4) BYU Dept of Chem and Biochem, Provo, Utah, United States (5) Department of Chemistry & School of Teaching & Learning, Illinois State University, Normal, Illinois, United States (6) Department of Physics, Colorado School of Mines, Golden, Colorado, United States The U.S. is currently facing a shortage of secondary chemistry teachers. Earlier survey research has demonstrated that negative and inaccurate perceptions of teaching are substantive reasons that faculty may not encourage and students may avoid teaching careers. Understanding the facts about teaching is essential and can advance respect for the profession and help us to overcome the national chemistry teacher shortage. Get the Facts Out, an NSF-funded advocacy and research project, is changing the conversation around STEM teacher recruitment and offers genuine support to those who are considering teaching as a career. This interactive session will not only help chemistry faculty learn the facts about secondary chemistry teaching, but it will also furnish strategies and networks to enrich how faculty support students' career exploration. We invite MARM colleagues to lend their valuable influence to solving this national problem. MARM 9 Changing the sequence kinetics material for general chemistry: Introducing mechanisms first to help students develop a conceptual understanding of reactions Curtis R. Pulliam1, [email protected], David Rieck2, [email protected]. (1) Utica College, Utica, New York, United States (2) Salisbury University, Salisbury, Maryland, United States We propose teaching Collision Theory and reaction mechanisms before introducing the concept of overall rate laws in general chemistry courses. Textbooks, and we assume most chemistry
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