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Fragment placement methods

Alternate uses Some methods can be adapted for alternatives uses. For example, DOCK, which is clearly a whole molecule approach, also may be viewed as a fragment placement method because it can be used with a library of small fragments to determine optimal locations for those fragments. [Pg.3]

Category 1. Fragment Location (Fragment Placement) Methods... [Pg.5]

Finally, we mention two methods for de novo library design. Caflisch168 applied the MCSS169 technique generating fragment placements, which are subsequently connected. The DREAM++ software combines tools for fragment placement and selection.170 The selection process is done such that only a small set of well-characterized organic reactions is needed to create the library. [Pg.23]

Whether the fragment placement is direct or via site point connection, the methods have the obvious advantage of rapidly locating the hot spots in the... [Pg.544]

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See also in sourсe #XX -- [ Pg.4 ]



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