Articles with "mechanical cluster" as a keyword



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Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design

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Published in 2023 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.2c01212

Abstract: Bioisosteres are molecules that differ in substituents but still have very similar shapes. Bioisosteric replacements are ubiquitous in modern drug design, where they are used to alter metabolism, change bioavailability, or modify activity of the… read more here.

Keywords: cluster approach; quantum mechanical; drug design; mechanical cluster ... See more keywords