Computational chemistry – Page 12
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Opinion
Collaboration is key to AI-aided drug discovery
The AI Cures project shows how artificial intelligence can assist the search for a cure for Covid-19
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Research
Algorithm tracks down buried treasure among existing compounds
Tool tested by picking photoactive molecules out of a pharma database
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Research
Database offers another way to search for drugs – by activity not structure
Dataset offers new way for biomedical researchers to identify potential drug candidates
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Research
Machine learning concocts carbon dioxide conversion catalyst
Computation guides experiments towards a de-alloyed copper–aluminium catalyst
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Opinion
Time for a clear stance on raw NMR data storage
Impressive technological tools are pointless without data transparency
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Opinion
Chemists amid coronavirus: Zahra Jamshidi
Lockdown measures are easing in Iran, but there’s still no indication of when universities will reopen
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Research
Heatmap software shows location and extent of strain in cyclic molecules
Visual bridge between physical and organic chemistry
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Research
Quantum chemistry simulations offers beguiling possibility of ‘solving chemistry’
Academics and tech giants are using neural networks to represent electronic behaviour
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Opinion
Chemists amid coronavirus: Alán Aspuru-Guzik
University of Toronto quantum computing guru says the computational chemists are ‘not in a normal state’, in Canada or anywhere
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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