Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution
Nature » Computational Chemistry
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2d ago
Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution Benzothiazinones (BTZs) are being developed as new antibiotics against the infection caused by , however, BTZs can undergo an in vivo biotransformation to hydride-Meisenheimer complexes (HMC). Here, the authors show that HMC formation can be modulated by C-6 substitution of BTZ ..read more
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Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules
Nature » Computational Chemistry
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2d ago
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules ..read more
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Catalytic properties of trivalent rare-earth oxides with intrinsic surface oxygen vacancy
Nature » Computational Chemistry
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2d ago
Catalytic properties of trivalent rare-earth oxides with intrinsic surface oxygen vacancy ) are prevalent anionic defects in transition metal oxides, known for enhancing catalytic performance by modifying the material’s electronic and geometric structure. Here, the authors introduce a novel type of O , and materials featuring this rare O structure demonstrate excellent performance in the ammonia decomposition reaction ..read more
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In silico studies of the open form of human tissue transglutaminase
Nature » Computational Chemistry
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2d ago
In silico studies of the open form of human tissue transglutaminase ..read more
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Iron-sulphur protein catalysed [4+2] cycloadditions in natural product biosynthesis
Nature » Computational Chemistry
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2d ago
Iron-sulphur protein catalysed [4+2] cycloadditions in natural product biosynthesis Native enzymes using Lewis acid catalysis in intramolecular [4+2] cycloaddition remain unreported. Herein, the authors report the ferredoxins catalyzed [4+2] cycloaddition in polycyclic macrolactam verticilactam biosynthesis using a transition-metal center ..read more
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Docking analysis of phenolic acid and flavonoids with selected TAS2R receptors and in vitro experiment
Nature » Computational Chemistry
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2d ago
Docking analysis of phenolic acid and flavonoids with selected TAS2R receptors and in vitro experiment ..read more
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Benchmarking compound activity prediction for real-world drug discovery applications
Nature » Computational Chemistry
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1M ago
Benchmarking compound activity prediction for real-world drug discovery applications Data-driven computational methods have demonstrated promising potential in predicting compound activities from chemical structures, however, unbiased practical applications remain challenging due to the lack of proper benchmarking methods. Here, the authors develop a benchmark termed CARA to eliminate the biases in current compound activity data by using new train-test splitting schemes and evaluation metrics, revealing accurate and informative model performances ..read more
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Data as the next challenge in atomistic machine learning
Nature » Computational Chemistry
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1M ago
Data as the next challenge in atomistic machine learning As machine learning models are becoming mainstream tools for molecular and materials research, there is an urgent need to improve the nature, quality, and accessibility of atomistic data. In turn, there are opportunities for a new generation of generally applicable datasets and distillable models ..read more
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T-SMILES: a fragment-based molecular representation framework for de novo ligand design
Nature » Computational Chemistry
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1M ago
t-SMILES: a fragment-based molecular representation framework for de novo ligand design An efficient representation of molecular structures is crucial for the implementation of data-driven methods. Here the authors present t-SMILES, a representation that encodes molecular substructures into strings, giving more structure to the SMILES representation ..read more
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Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery
Nature » Computational Chemistry
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1M ago
Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery Organic photoredox catalysts enable diverse chemical transformations, but predicting their activity is challenging due to complex properties. Now, a two-step data-driven approach is introduced for targeted organic photoredox catalysts synthesis and reaction optimization. Using Bayesian optimization, promising catalysts can be efficiently identified, yielding competitive results with iridium catalysts ..read more
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