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  • Articles  (21)
  • Science  (5)
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  • Articles  (21)
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  • 1
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    Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning" (2018)
    American Association for the Advancement of Science (AAAS)
    In: Science
    Details
    Publication Date: 2018
    Description: 〈p〉We demonstrate that the chemical-feature model described in our original paper is distinguishable from the nongeneralizable models introduced by Chuang and Keiser. Furthermore, the chemical-feature model significantly outperforms these models in out-of-sample predictions, justifying the use of chemical featurization from which machine learning models can extract meaningful patterns in the dataset, as originally described.〈/p〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 2
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    Enriched Pt-Re-Os isotope systematics in plume lavas explained by metasomatic sulfides (2008)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2008-01-26
    Description: To explain the elevated osmium isotope (186Os-187Os) signatures in oceanic basalts, the possibility of material flux from the metallic core into the crust has been invoked. This hypothesis conflicts with theoretical constraints on Earth's thermal and dynamic history. To test the veracity and uniqueness of elevated 186Os-187Os in tracing core-mantle exchange, we present highly siderophile element analyses of pyroxenites, eclogites plus their sulfides, and new 186Os/188Os measurements on pyroxenites and platinum-rich alloys. Modeling shows that involvement in the mantle source of either bulk pyroxenite or, more likely, metasomatic sulfides derived from either pyroxenite or peridotite melts can explain the 186Os-187Os signatures of oceanic basalts. This removes the requirement for core-mantle exchange and provides an effective mechanism for generating Os isotope diversity in basalt source regions.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Luguet, Ambre -- Graham Pearson, D -- Nowell, Geoff M -- Dreher, Scott T -- Coggon, Judith A -- Spetsius, Zdislav V -- Parman, Stephen W -- New York, N.Y. -- Science. 2008 Jan 25;319(5862):453-6. doi: 10.1126/science.1149868.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Northern Centre for Isotopic and Elemental Tracing, Department of Earth Sciences, University of Durham, South Road, Durham DH1 3LE, UK. ambre.luguet@durham.ac.uk〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/18218894" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 3
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    The importance of synthetic chemistry in the pharmaceutical industry (2019)
    American Association for the Advancement of Science (AAAS)
    In: Science
    Details
    Publication Date: 2019
    Description: 〈p〉Innovations in synthetic chemistry have enabled the discovery of many breakthrough therapies that have improved human health over the past century. In the face of increasing challenges in the pharmaceutical sector, continued innovation in chemistry is required to drive the discovery of the next wave of medicines. Novel synthetic methods not only unlock access to previously unattainable chemical matter, but also inspire new concepts as to how we design and build chemical matter. We identify some of the most important recent advances in synthetic chemistry as well as opportunities at the interface with partner disciplines that are poised to transform the practice of drug discovery and development.〈/p〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 4
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    Mapping the dark space of chemical reactions with extended nanomole synthesis and MALDI-TOF MS (2018)
    American Association for the Advancement of Science (AAAS)
    In: Science
    Details
    Publication Date: 2018-08-10
    Description: Understanding the practical limitations of chemical reactions is critically important for efficiently planning the synthesis of compounds in pharmaceutical, agrochemical, and specialty chemical research and development. However, literature reports of the scope of new reactions are often cursory and biased toward successful results, severely limiting the ability to predict reaction outcomes for untested substrates. We herein illustrate strategies for carrying out large-scale surveys of chemical reactivity by using a material-sparing nanomole-scale automated synthesis platform with greatly expanded synthetic scope combined with ultrahigh-throughput matrix-assisted laser desorption/ionization–time-of-flight mass spectrometry (MALDI-TOF MS).
    Keywords: Chemistry
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 5
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    Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning" (2018)
    American Association for the Advancement of Science (AAAS)
    In: Science
    Details
    Publication Date: 2018-11-16
    Description: We demonstrate that the chemical-feature model described in our original paper is distinguishable from the nongeneralizable models introduced by Chuang and Keiser. Furthermore, the chemical-feature model significantly outperforms these models in out-of-sample predictions, justifying the use of chemical featurization from which machine learning models can extract meaningful patterns in the dataset, as originally described.
    Keywords: Chemistry, Computers, Mathematics
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 6
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    TLR13 recognizes bacterial 23S rRNA devoid of erythromycin resistance-forming modification (2012)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2012-07-24
    Description: Host protection from infection relies on the recognition of pathogens by innate pattern-recognition receptors such as Toll-like receptors (TLRs). Here, we show that the orphan receptor TLR13 in mice recognizes a conserved 23S ribosomal RNA (rRNA) sequence that is the binding site of macrolide, lincosamide, and streptogramin group (MLS) antibiotics (including erythromycin) in bacteria. Notably, 23S rRNA from clinical isolates of erythromycin-resistant Staphylococcus aureus and synthetic oligoribonucleotides carrying methylated adenosine or a guanosine mimicking a MLS resistance-causing modification failed to stimulate TLR13. Thus, our results reveal both a natural TLR13 ligand and specific mechanisms of antibiotic resistance as potent bacterial immune evasion strategy, avoiding recognition via TLR13.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Oldenburg, Marina -- Kruger, Anne -- Ferstl, Ruth -- Kaufmann, Andreas -- Nees, Gernot -- Sigmund, Anna -- Bathke, Barbara -- Lauterbach, Henning -- Suter, Mark -- Dreher, Stefan -- Koedel, Uwe -- Akira, Shizuo -- Kawai, Taro -- Buer, Jan -- Wagner, Hermann -- Bauer, Stefan -- Hochrein, Hubertus -- Kirschning, Carsten J -- New York, N.Y. -- Science. 2012 Aug 31;337(6098):1111-5. doi: 10.1126/science.1220363. Epub 2012 Jul 19.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Institute of Medical Microbiology, University of Duisburg-Essen, Essen, Germany.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/22821982" target="_blank"〉PubMed〈/a〉
    Keywords: Adenosine/metabolism ; Animals ; Drug Resistance, Multiple, Bacterial/*immunology ; Erythromycin/*pharmacology ; Guanosine/metabolism ; Lincosamides/pharmacology ; Macrolides/pharmacology ; Methylation ; Mice ; RNA, Ribosomal, 23S/*immunology ; Staphylococcal Infections/*immunology ; Staphylococcus aureus/drug effects/*immunology ; Streptogramins/pharmacology ; Toll-Like Receptors/*immunology
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 7
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    Organic chemistry. Nanomole-scale high-throughput chemistry for the synthesis of complex molecules (2015)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2015-01-03
    Description: 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.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Buitrago Santanilla, Alexander -- Regalado, Erik L -- Pereira, Tony -- Shevlin, Michael -- Bateman, Kevin -- Campeau, Louis-Charles -- Schneeweis, Jonathan -- Berritt, Simon -- Shi, Zhi-Cai -- Nantermet, Philippe -- Liu, Yong -- Helmy, Roy -- Welch, Christopher J -- Vachal, Petr -- Davies, Ian W -- Cernak, Tim -- Dreher, Spencer D -- New York, N.Y. -- Science. 2015 Jan 2;347(6217):49-53. doi: 10.1126/science.1259203. Epub 2014 Nov 20.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Process and Analytical Chemistry, Merck Research Laboratories, Merck and Co. Inc., Rahway, NJ 07065, USA. ; Department of Pharmacokinetics, Pharmacodynamics and Drug Metabolism, Merck Research Laboratories, Merck and Co. Inc., West Point, PA 19486, USA. ; Department of Pharmacology, Merck Research Laboratories, Merck and Co. Inc., Kenilworth, NJ 07033, USA. ; Department of Discovery Chemistry, Merck Research Laboratories, Merck and Co. Inc., Kenilworth, NJ 07033, USA. ; Department of Discovery Chemistry, Merck Research Laboratories, Merck and Co. Inc., West Point, PA 19486, USA. ; Department of Discovery Chemistry, Merck Research Laboratories, Merck and Co. Inc., Rahway, NJ 07065, USA. ; Department of Discovery Chemistry, Merck Research Laboratories, Merck and Co. Inc., Boston, MA 02115, USA. timothy_cernak@merck.com spencer_dreher@merck.com. ; Department of Process and Analytical Chemistry, Merck Research Laboratories, Merck and Co. Inc., Rahway, NJ 07065, USA. timothy_cernak@merck.com spencer_dreher@merck.com.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/25554781" target="_blank"〉PubMed〈/a〉
    Keywords: Biotechnology ; Catalysis ; High-Throughput Screening Assays/*methods ; Mass Spectrometry ; *Nanoparticles ; Nanotechnology/*methods ; Palladium/chemistry ; Pharmaceutical Preparations/*chemical synthesis ; Robotics/methods
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
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  • 8
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    Retinal ganglion cell classes in the Old World monkey: morphology and central projections (1981)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1981-09-04
    Description: Labeled ganglion cells were studied in whole-mount retinas of Old World monkeys after electrophoretic injections of horseradish peroxidase into physiologically characterized sites. A number of different morphological classes have been identified, each of which has a distinctive pattern of central projection. Since different functional classes of primate retinal ganglion cells also have distinctive patterns of central projection, correspondences between functional and morphological cell types have been inferred. There prove to be parallels between morphological types of cat monkey ganglion cells.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Leventhal, A G -- Rodieck, R W -- Dreher, B -- EY-02923/EY/NEI NIH HHS/ -- EY-03427/EY/NEI NIH HHS/ -- EY-05212/EY/NEI NIH HHS/ -- etc. -- New York, N.Y. -- Science. 1981 Sep 4;213(4512):1139-42.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/7268423" target="_blank"〉PubMed〈/a〉
    Keywords: Animals ; Cats ; Geniculate Bodies/cytology ; Horseradish Peroxidase ; Macaca/*anatomy & histology ; Macaca fascicularis/*anatomy & histology ; Neurons/cytology ; Retina/*cytology ; Superior Colliculi/cytology ; Visual Pathways/*cytology
    Print ISSN: 0036-8075
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    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 9
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    Star Formation in W49A: Gravitational Collapse of the Molecular Cloud Core Toward a Ring of Massive Stars (1987)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1987-12-11
    Description: High-resolution molecular line and continuum radio images from the Hat Creek Radio Observatory and the Very Large Array suggest that the core of the W49A star-forming region is undergoing gravitational collapse. The radio continuum shows a 2-parsec ring of at least ten distinct ultracompact H-II regions, each associated with at least one O star. The ring is a region of large-scale, organized massive star formation. Recombination line velocities and HCO(+) excitation requirements indicate that the ring is rotating around 50,000 solar masses of material. Because the HCO(+) (1-0) line shows red-shifted absorption but blue-shifted emission, the molecular cloud core is believed to be collapsing toward the center of the ring. The HCO(+) radial velocities, as well as H-I, H(2)CO, and magnetic-field measurements, fit a simple model of inside-out gravitational collapse of a once magnetically supported cloud.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Welch, W J -- Dreher, J W -- Jackson, J M -- Terebey, S -- Vogel, S N -- New York, N.Y. -- Science. 1987 Dec 11;238(4833):1550-5.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/17784292" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
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    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
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  • 10
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    Predicting reaction performance in C-N cross-coupling using machine learning (2018)
    American Association for the Advancement of Science (AAAS)
    In: Science
    Details
    Publication Date: 2018-04-13
    Description: Machine learning methods are becoming integral to scientific inquiry in numerous disciplines. We demonstrated that machine learning can be used to predict the performance of a synthetic reaction in multidimensional chemical space using data obtained via high-throughput experimentation. We created scripts to compute and extract atomic, molecular, and vibrational descriptors for the components of a palladium-catalyzed Buchwald-Hartwig cross-coupling of aryl halides with 4-methylaniline in the presence of various potentially inhibitory additives. Using these descriptors as inputs and reaction yield as output, we showed that a random forest algorithm provides significantly improved predictive performance over linear regression analysis. The random forest model was also successfully applied to sparse training sets and out-of-sample prediction, suggesting its value in facilitating adoption of synthetic methodology.
    Keywords: Chemistry
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Geosciences , Computer Science , Medicine , Natural Sciences in General , Physics
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