2D prediction - Help with prioritization

Tony Williams (tony@acdlabs.com)
Sat, 09 Jan 1999 01:50:16 -0800

First of all thank you for all the feedback regarding my last question
regarding how to correct literature mistakes regarding Chemical Shift Data.
The consensus is that we should correct the values and make a note in the
DBs that these are OUR assignments, correcting incorrect one's in the
literature.

In a related way I would like to get some input to aid in our
prioritization for the next stage of a particular project: 2D prediction.

We have taken the capabilities to predict 1D proton and C13 spectra
directly from an input chemical structure and have connected these to allow
2D prediction. Presently we can predict COSY, HETCOR/HMQC, INADEQUATE,
Homonuclear 2DJ and Heteronuclear 2DJ. We have some ideas of how to get
predictions for other experiments and would like some feedback on the
priorities. The next possibilities are:

1) Long-range HETCOR/HMBC
2) TOCSY
3) NOESY (using a 3D optimization from our 3D engine or from one optimized
in some other package)
4) Multiple quantum filtered homonuclear experiments
5) Other

Please offer your feedback as a prioritization order such as 2-1-3-4 and if
there is another one you want to suggest just let us know.
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