“…Unfortunately, the existing mapping algorithms can deal adequately only with relatively simple reactions but not those in which expert chemists would benefit from computer’s help. Here we report how a combination of algorithmics and expert chemical knowledge significantly improves the performance of atom mapping, allowing the machine to deal with even the most mechanistically complex chemical and biochemical transformations. …”
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“…Microbes are nature’s chemists, capable of producing and metabolizing a diverse array of compounds. …”
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“…Understanding the genetic basis as well as the resulting functional consequences will assist in the discovery of future therapeutic interventions and provide novel insights to medicinal chemists. Herein, we report that, despite the genetic heterogeneity of retinal diseases, potential functional pathways can be elucidated for therapeutic targeting and be used for predictive phenotypic and genotypic modeling of novel IRD presentations.…”
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“…Metallocarbohedrenes or metcars are a class of stable metal–carbide clusters of specific stoichiometry and of great interest to cluster chemists since their first discovery. The detailed reaction mechanism along with the overall energy profile of the C–I dissociation reaction on niobium metcar and its cations is presented in this paper. …”
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“…Therefore, predicting the interaction profile of small molecules with transporters expressed in the liver may help medicinal chemists and toxicologists to prioritize compounds in an early phase of the drug development process. …”
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“…[Image: see text] Gold nanostructures have always been a subject of interest to physicists, chemists, and material scientists. Despite the extensive research associated with gold nanoparticles, their actual formation mechanism is still debatable. …”
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“…Chemists have long sought the ability to modify molecules precisely when presented with several sites of similar reactivity. …”
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“…To help experimental chemists identify their products, we have also calculated theoretical XRD peaks for all aluminophosphate structures. …”
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“…Many scientists from mainstream disciplines—biology, chemistry or physics—will argue of course that they are and have been ‘doing’ nanotechnology for years and that it is nothing new. Indeed chemists play with atoms and molecules which are sub-nano and molecular biology deals with the understanding and application of biological nano-scale components. …”
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“…The use of enzymes, organo-catalysts or transition metal catalysts, as opposed to the employment of stoichiometric quantities of other traditional promoters of different organic synthetic processes (like, inorganic/organic bases, Brønsted acids, radicals, etc.) has allowed the discovery of a great number of new synthetic protocols within the toolbox of organic chemists. Moreover, the employment of the aforementioned catalysts in organic synthesis permits: (i) the diminution of the global energy demand and production cost; (ii) the enhancement of both the chemoselectivity and stereoselectivity of the global process; and (iii) the reduction of metal-, organo- or bio-catalyst consumption, thanks to the possible recycling of the catalysts; all these being synthetic concepts closely related with the principles of so-called Green Chemistry. …”
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“…The conversion of benzoic acids into high-value molecules is of great importance and have gained much interest of synthetic chemists. The recent development of single-electron (1e(−)) activation strategy has been esteemed as a complementary method for the transformation of benzoic acids. …”
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“…BACKGROUND: Despite the increasing knowledge of the etiology of neuropathic pain, this type of chronic pain is resistant to available analgesics in approximately 50% of patients and therefore is continuously a subject of considerable interest for physiologists, neurologists, medicinal chemists, pharmacologists and others searching for more effective treatment options for this debilitating condition. …”
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“…Their pharmacological activities as well as unique structural features have attracted considerable attention from medicinal and synthetic chemists. Since the first synthesis in 1895, many synthetic methodologies with ionic or pericyclic reaction mechanisms have been reported. …”
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“…C–H activation reactions enable chemists to unveil new retrosynthetic disconnections and streamline conventional synthetic approaches. …”
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“…In artificial photosynthesis, chemists are aiming to borrow principles from natural photosynthesis to develop photoelectrochemical cells (PEC) for water splitting. …”
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“…While most organic reactions involve distinct functional groups and can readily be learned by deep learning models and chemists alike, regio- and stereoselective transformations are more challenging because their outcome also depends on functional group surroundings. …”
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“…[Image: see text] The property of the isonitrile group to enable the simultaneous α-addition of a strong electrophile and a nucleophile has always attracted the attention of organic chemists. Its versatility is augmented when recognizing that its high structural compactness, the inertia to most of the naturally occurring functional groups, and relatively prolonged physiological and metabolical stability, convert it into the smallest bioorthogonal group. …”
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“…The aim is to explore various methodologies proposed by synthetic organic chemists and explore affordable chemical space using open-access chemoinformatics tools. …”
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“…Two NMR-based tools, the PNMRNP database that derives from UNPD, and KnapsackSearch, a database generator that provides taxonomically focused libraries of compounds, are proposed to the community of natural product chemists. The study of the alkaloids from Urceolina peruviana, a plant from the Andes used in traditional medicine for antibacterial and anticancer actions, has given the opportunity to test different approaches to dereplication, favoring the use of publicly available data sources.…”
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“…The broad scope, mild conditions, high functional group tolerance, and modularity of this metal-free approach for the synthesis of complex tertiary amine scaffolds will likely be of great utility to chemists in both academia and industry.…”
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