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Journal: De Novo Crystal Structure Determination from Machine Learned Chemical Shifts. (Pubmed Central) - Apr 29, 2022
Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated with crystal structure prediction methods and density functional theory chemical shift calculations. Here, we successfully determine the crystal structures of ampicillin, piroxicam, cocaine, and two polymorphs of the drug molecule AZD8329 using on-the-fly generated machine-learned isotropic chemical shifts to directly guide a Monte Carlo-based structure determination process starting from a random gas-phase conformation.
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Chemical shift based NMR crystallography of molecular crystals (202A, Pennsylvania Convention Center) - Feb 13, 2020 - Abstract #ACSSp2020ACS_Sp_17254;
The figure shows the full three-dimensional structure determined by NMR for a powder sample of the drug molecule AZD8329. The positional errors are visualized as ORTEP plots drawn at the 90% probability level.
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