Statistics of Fragment Dispersion by Explosion in a Fragment Generator Warhead
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چکیده
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An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor.
Selective hits for the glutaredoxin ortholog of Brucella melitensis are determined using STD NMR and verified by trNOE and (15)N-HSQC titration. The most promising hit, RK207, was docked into the target molecule using a scoring function to compare simulated poses to experimental data. After elucidating possible poses, the hit was further optimized into the lead compound by extension with an ele...
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ژورنال
عنوان ژورنال: Central European Journal of Energetic Materials
سال: 2016
ISSN: 1733-7178
DOI: 10.22211/cejem/64971