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- W4244133093 abstract "<strong class=journal-contentHeaderColor>Abstract.</strong> Knowledge of free ligand conformational preferences (energy minima) and conformational dynamics (rotational energy barriers) of small molecules in solution can guide drug design hypotheses and help rank ideas to bias syntheses towards more active compounds. Visualization of conformational exchange dynamics around torsion angles, by replica exchange with solute tempering molecular dynamics (REST-MD), gives results in agreement with high-resolution <span class=inline-formula><sup>1</sup></span>H nuclear magnetic resonance (NMR) spectra and complements free ligand conformational analyses. Rotational energy barriers around individual bonds are comparable between calculated and experimental values, making the in-silico method relevant to ranking prospective design ideas in drug discovery programs, particularly across a series of analogs. Prioritizing design ideas, based on calculations and analysis of measurements across a series, efficiently guides rational discovery towards the âright moleculesâ for effective medicines." @default.
- W4244133093 created "2022-05-12" @default.
- W4244133093 date "2021-04-25" @default.
- W4244133093 modified "2023-10-01" @default.
- W4244133093 title "Comment on mr-2021-27" @default.
- W4244133093 doi "https://doi.org/10.5194/mr-2021-27-rc2" @default.
- W4244133093 hasPublicationYear "2021" @default.
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