کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1366727 | 981600 | 2007 | 4 صفحه PDF | دانلود رایگان |
Structure-based design (SBD) is a challenging endeavour since even localised SAR can hardly ever be explained by the variation of just one dominating factor. Here, we present a rare example where structural information combined with ab initio calculations clearly indicate that the observed difference in biological activity is dominated by conformational effects. The learnings discussed are successfully put to the test and have the potential to be of general use as a qualitative guide in SBD efforts.
An example is presented where structural information combined with ab initio calculations clearly indicate that an observed difference in biological activity is dominated by sulfonamide-related conformational effects.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 17, Issue 10, 15 May 2007, Pages 2931–2934