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Updated: Feb 14, 2026
Microscopy-based Assays for High-throughput Screening of Host Factors Involved in Brucella Infection of Hela Cells
Published on: August 5, 2016
Search for improved host architectures: application of de novo structure-based design and high-throughput screening
Benjamin P Hay1, Alexander A Oliferenko, Jamal Uddin
1Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. ben.hay@pnl.gov
Abstract:
This paper presents a computational approach to the deliberate design of improved host architectures. The approach, which involves the use of computer-aided design software, is illustrated by application to cation hosts containing multiple aliphatic ether oxygen binding sites. De novo molecule building software, HostDesigner, is interfaced with molecular mechanics software, GMMX, providing a tool for generating and screening millions of potential bidentate building block structures. Enhanced cation binding affinity can be achieved when highly organized building blocks are used to construct macrocyclic hosts.
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