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Cover Feature: LEGO‐Inspired Drug Design: Unveiling a Class of Benzo[ d ]thiazoles Containing a 3,4‐Dihydroxyphenyl Moiety as Plasma Membrane H + ‐ATPase Inhibitors (ChemMedChem 1/2018)
Author(s) -
Tung TruongThanh,
Dao Trong T.,
Junyent Marta G.,
Palmgren Michael,
GüntherPomorski Thomas,
Fuglsang Anja T.,
Christensen Søren B.,
Nielsen John
Publication year - 2018
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201700808
Subject(s) - moiety , chemistry , cover (algebra) , stereochemistry , membrane , combinatorial chemistry , rational design , fragment (logic) , drug discovery , computational biology , biochemistry , computer science , nanotechnology , biology , programming language , materials science , engineering , mechanical engineering
The Cover Feature shows a rational procedure for assembling privileged molecular fragments (like playing with LEGO bricks) to obtain hit structures. We have invented a novel procedure for targeting biological macromolecules possessing a binding site with a poorly known topography. We have coined this protocol HFSA (Hypothesis‐based Fragment Selection and Assembly). The feasibility of the method has been demonstrated by construction of inhibitors of fungal plasma membrane H + ‐ATPase (Pma1p). More information can be found in the Full Paper by Søren B. Christensen, John Nielsen et al. on page 37 in Issue 1, 2018 (DOI: 10.1002/cmdc.201700635).