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1221por Wagner, Philippe, Rominger, Frank, Zhang, Wen‐Shan, Gross, Jürgen H., Elbert, Sven M., Schröder, Rasmus R., Mastalerz, Michael“…Chiral self‐sorting is intricately connected to the complicated chiral processes observed in nature and no artificial systems of comparably complexity have been generated by chemists. However, only a few examples of purely organic molecules have been reported so far, where the self‐sorting process could be controlled. …”
Publicado 2021
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1222por Basu, Debasish, Mahintamini, Tathagata, Ghosh, Abhishek, Roub, Fazle, Subodh, B. N., Mattoo, S. K., Avasthi, Ajit“…Major sources of tapentadol were chemists (without a prescription) (53%) and doctors (prescriptions) (40%). …”
Publicado 2020
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1223“…To this end, a wide and varied group of professionals, including conservators, restorers, curators, bibliographers, historians, archivists, but also scientists, such as biologists, chemists, physicists and bioinformaticians, work side by side to preserve our cultural heritage. …”
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1224“…Bioactive compounds isolated from this order were also an important inspiration reservoir for pharmaceutical chemists who realized the synthesis of new molecules with antibiotic activity. …”
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1225por Grigor’eva, Larisa N., Tikhonov, Alexsei Ya., Lomanovich, Konstantin A., Mazhukin, Dmitrii G.“…In recent decades, bicyclic nitroxyl radicals have caught chemists’ attention as selective catalysts for the oxidation of alcohols and amines and as additives and mediators in directed C-H oxidative transformations. …”
Publicado 2021
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1226“…The results advance our understanding of what molecular features are associated with bioactive and orally bioavailable MCs, and illustrate an approach by which synthetic chemists can better evaluate MC designs. We also identify underexplored regions of macrocycle chemical space.…”
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1227por Kacimi, R., Raftani, M., Abram, T., Azaid, A., Ziyat, H., Bejjit, L., Bennani, M.N., Bouachrine, M.“…This theoretical study paves the way for chemists to synthesize more efficient sensitizers for applications in dye solar cells.…”
Publicado 2021
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1228por Siegmund, Daniel, Metz, Sebastian, Peinecke, Volker, Warner, Terence E., Cremers, Carsten, Grevé, Anna, Smolinka, Tom, Segets, Doris, Apfel, Ulf-Peter“…Evidently, a closer collaboration between chemists and engineers from industry and academia is desirable to speed up the development of these disruptive technologies. …”
Publicado 2021
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1229“…Due to their desirable properties, natural products are an important ligand class for medicinal chemists. However, due to their structural distinctiveness, traditional cheminformatic approaches, like ligand-based virtual screening, often perform worse for natural products. …”
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1230“…In fact, mainly derived from the well-known antioxidant capability associated with the corresponding enol tautomer, β-diketones are valuable compounds in the treatment of many pathological disorders, such as cardiovascular and liver diseases, hypertension, obesity, diabetes, neurological disorders, inflammation, skin diseases, fibrosis, or arthritis; therefore, the synthesis of these structures is an area of overwhelming interest for organic chemists. This paper is devoted to the advances achieved in the last ten years for the preparation of 1,3-diketones, using different chemical (Claisen, hydration of alkynones, decarboxylative coupling) or catalytic (biocatalysis, organocatalytic, metal-based catalysis) methodologies: Additionally, the preparation of branched β-dicarbonyl compounds by means of α-functionalization of non-substituted 1,3-diketones are also discussed.…”
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1231Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion“…In the process of drug discovery, the optimization of lead compounds has always been a challenge faced by pharmaceutical chemists. Matched molecular pair analysis (MMPA), a promising tool to efficiently extract and summarize the relationship between structural transformation and property change, is suitable for local structural optimization tasks. …”
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1232por Humbeck, Lina, Morawietz, Tobias, Sturm, Noe, Zalewski, Adam, Harnqvist, Simon, Heyndrickx, Wouter, Holmes, Matthew, Beck, Bernd“…Machine learning models predicting the bioactivity of chemical compounds belong nowadays to the standard tools of cheminformaticians and computational medicinal chemists. Multi-task and federated learning are promising machine learning approaches that allow privacy-preserving usage of large amounts of data from diverse sources, which is crucial for achieving good generalization and high-performance results. …”
Publicado 2021
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1233por Constable, David J.C.“…This perspective provides a brief description of why the current situation needs to change and is followed by how life cycle thinking helps chemists avoid significant systems-level impacts. The transition from batch to continuous flow processing and novel approaches to isolation and purification provide a case for interdisciplinary collaboration. …”
Publicado 2021
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1234por Forni, Alessandra, Russo, Rosario, Rapeti, Giacomo, Pieraccini, Stefano, Sironi, Maurizio“…The concept of orthogonality between halogen and hydrogen bonding, brought out by Ho and coworkers some years ago, has become a widely accepted idea within the chemists’ community. While the original work was based on a common carbonyl oxygen as acceptor for both interactions, we explore here, by means of M06-2X, M11, ωB97X, and ωB97XD/aug-cc-PVTZ DFT calculations, the interdependence of halogen and hydrogen bonding with a shared π-electron system of benzene. …”
Publicado 2021
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1235“…Favorable interaction energies are desired by chemists and biochemists to study model complexes in the laboratory. …”
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1236por Vasin, Andrii, Kysil, Dmytro, Rusavsky, Andriy, Isaieva, Oksana, Zaderko, Alexander, Nazarov, Alexei, Lysenko, Volodymyr“…Luminescent carbon nanoparticles are a relatively new class of luminescent materials that have attracted the increasing interest of chemists, physicists, biologists and engineers. The present review has a particular focus on the synthesis and luminescent properties of carbon nanoparticles dispersed inside nanostructured silica of different natures: oxidized porous silicon, amorphous thin films, nanopowders, and nanoporous sol–gel-derived ceramics. …”
Publicado 2021
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1237“…This review offers an overview of these chemical bioconjugation strategies, insisting on those employing native proteins as substrates, and shows that the field is active and exciting, especially for synthetic chemists seeking new challenges.…”
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1238por NAKATANI, Kazuhiko“…The mechanism of repeat instability involves metastable slip-out hairpin DNA structures. Synthetic organic chemists have focused on the development of small organic molecules targeting repeat DNA and RNA sequences to treat neurological diseases with repeat-binding molecules. …”
Publicado 2022
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1239por Pirttilä, Kristian, Balgoma, David, Rainer, Johannes, Pettersson, Curt, Hedeland, Mikael, Brunius, Carl“…Here, we present the CPC algorithm, which allows automated characterization of detected peaks with subsequent filtering of low quality peaks using quality criteria familiar to analytical chemists. We provide a thorough description of the methods in addition to applying the algorithms to authentic metabolomics data. …”
Publicado 2022
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1240“…The discovery of new materials through mixed-cation and single-anion systems proved highly successful in the previous century, but solid-state chemists are now embracing an exciting design opportunity by incorporating multiple anions in compounds such as oxychalcogenides. …”
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