When used as descriptors, how predictive are dimensions of #ChemicalSpace of chemical behavior? Consider distance-geometric view of space which sees chemical behavior in terms of structural relationships between compounds? How to measure coverage of space?
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No idea. I don't even know how to measure distance in chemical space or if that concept even makes sense.
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Everyone still using the Bohacek number? Upper Mw of 500 isn’t very relevant nowadays, and if you want an example of a recent drug WAY outside anyones definition of chemical space, look at Lokelma
https://en.wikipedia.org/wiki/Sodium_zirconium_cyclosilicate … -
GAs definitely suggests some weird looking molecules, so some kind of filter is needed (certainly for stability). What should this filter look like and at what stage should it be applied? Synthetic prediction methods is could be one answer to the first question
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Great slides! Maybe worth discussing Figure 3 in https://pubs.acs.org/doi/abs/10.1021/acs.jcim.8b00839 … for future direction?
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agreed, this is definitely something we need to look at
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Is that Mölndal and is the session open?
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It's in Mölndal. I don't know if it's open. Perhaps one of these guys will know
@ChemITnerf@PeONor@kjelljorner - Još 2 druga odgovora
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Thank you for sharing. Loved it !! Included References on slideshare is a huge bonus.
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Great slides Jan, concise and packed with insights.
Hvala. Twitter će to iskoristiti za poboljšanje vaše vremenske crte. PoništiPoništi
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