Computational chemistry – Page 11
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Business
PostEra points its synthesis algorithm at coronavirus
Mapping out drug discovery routes with artificial intelligence
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News
Open source antiviral dataset released to aid fight against Covid-19
CAS collection hosts 50,000 compounds with potential to treat coronavirus infections
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Research
Algorithm can map scores of possible chemical transformations for any set of reactants
New tool could help scientists to control the properties of target molecules by simply switching the reaction while using the same starting materials
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Research
Program that automatically interprets NMR spectra is boon for structure elucidation
Raw NMR data takes 60 seconds, rather than eight hours, to go from spectrometer to structure
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Research
Hydrogen bonds are single atom nickel’s secret for carbon dioxide reduction
Computational calculations show that hydrogen atoms and charge capacity are behind nickel’s high activity and selectivity in electrochemical carbon dioxide reduction
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Research
‘Liquid biopsy’ blood test accurately spots cancer by detecting DNA methylation
Power of AI harnessed to identify 50 different cancers before symptoms have even begun to emerge
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Research
Structure-based AI tool can predict wide range of very different reactions
Molecular properties, enantioselectivities, yields and relative conversion can all be modelled by the same program
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Research
Automatic conformer investigator takes tedium out of exploring low-energy chemical space
Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers
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Research
AI tool screens 107 million molecules, discovers potent new antibiotics
Deep learning approach could help in fight against drug-resistant bacteria
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Research
Excess electrons can degrade polluting fluorinated compounds, simulations find
Strong carbon–fluorine bond dissociates on ultrafast timescale
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Podcast
Book Club – You Look Like a Thing and I Love You by Janelle Shane
We talk about Janelle Shane’s dive into the depths of AI weirdness
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Review
You Look Like a Thing and I Love You: How Artificial Intelligence Works and Why It’s Making the World a Weirder Place
From giraffes to strange pickup lines, this delightful and often laugh-out-loud book will help anyone understand AI better
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Research
Computer says no to membrane-bound life on Titan
Scientists quash inside–out cell membrane theory but don’t completely rule out possibility of life on cryogenic liquid hydrocarbon worlds
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Research
Program finds 5 million synthetic routes to complex chemicals
Only around five hundred ‘tactical combinations’ for advanced organic synthesis existed – until Chematica was let loose on the problem
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Research
Ring of pure carbon takes on negative charge
Scientists use simulations to reveal the properties of the newest carbon allotrope
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Research
‘Ideal’ water splitting catalysts actually exist, simulations find
New computational model could accelerate the discovery of cheaper and more efficient catalysts
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Research
Positron dihalides join exotic group of molecules that combine matter and antimatter
Theoretical evidence that positronic covalent bonds between halide anions would be energetically stable
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Article
Pharma and healthcare meets data and digitalisation
UK-based company Life Science Integrates exists to facilitate collaboration between digital, pharma and life sciences industries – helping form partnerships that revolutionise healthcare
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Article
Artificial intelligence: on the cusp of a digital revolution
AI is transforming the pharma industry and its drug discovery pipeline
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News
Structures in more than 150 papers may be wrong thanks to NMR coding glitch
Chemical shift-calculating bug casts doubt on studies ranging from natural product discovery to biosynthesis