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Automated Docking with Protein Flexibility in the Design of Femtomolar "Click Chemistry" Inhibitors of Acetylcholinesterase

Garrett M. Morris, Luke G. Green, Zoran Radić, Palmer Taylor, K. Barry Sharpless, Arthur J. Olson, Flavio Grynszpan
2013 Journal of Chemical Information and Modeling  
of the program AutoDock 2 to the design of a focused library that was used in the "click chemistry in-situ" generation of the most potent non-covalent inhibitor of the enzyme acetylcholinesterase (AChE  ...  Here, we also used a version of AutoDock which permits additional conformational flexibility in selected amino acid sidechains of the target protein.  ...  Acknowledgments This publication was supported by National Institutes of Health Grant P01-GM48870 (GMM and AJO), and the California Breast Cancer Research Program for an IDEA Award (FG).  ... 
doi:10.1021/ci300545a pmid:23451944 pmcid:PMC3698963 fatcat:ywntg5gl5zbwzb5bpmfqkwt6yu

A Comprehensive Review of Cholinesterase Modeling and Simulation

Danna De Boer, Nguyet Nguyen, Jia Mao, Jessica Moore, Eric J. Sorin
2021 Biomolecules  
This review also explores the inhibitory properties of several other organic and biological moieties, as well as advancements in virtual screening methodologies with respect to these enzymes.  ...  Structures and models of both enzymes from various organisms, including rays, mice, and humans, are discussed to highlight key structural similarities in the active site gorges of the two enzymes, such  ...  Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/biom11040580 pmid:33920972 pmcid:PMC8071298 fatcat:jl4cntpc7ff7phnv3txho72mm4