Sun Hongmao's A practical guide to rational drug design PDF

By Sun Hongmao

This ebook won't be an exhaustive survey overlaying all elements of rational drug layout. as an alternative, it's going to offer severe information via real-world examples. correct case stories might be offered and analyzed to demonstrate the subsequent: the best way to optimize a lead compound even if one has excessive or low degrees of structural info; tips on how to derive hits from rivals' energetic compounds or from  Read more...

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So the first design idea, originated from the analysis of the binding conformation of the lead compound in the crystal structure, is to replace the 3-thiophen with an o-methylphenyl ring. The methyl substitution at the ortho-position locks the torsion angle to 40 degrees, which is close to the one observed in crystal structure. Following the same protocol described earlier, the o-methylphenyl compound was minimized at the binding site of BACE1. 6 μM),21 yet further efforts are required to enhance the protein–ligand interactions.

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