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Rajarshi Guha
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress - http://pubs.acs.org/doi...
March 19, 2011
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Pedro Beltrao liked this
why predict when you can calculate?
- Rajarshi Guha
Haven't read it yet, but it seems to require CSD data indeed... Now, calculating structures with metals with cheminformatics tools and force fields is likely not so accurate yet...
- Egon Willighagen
Well, in a sense any tool that 'calculates' a structure IS predicting the structure - that is : it is making a model that may, or may not, correspond to the experimental structure. Semantic difference, I suppose.
- gilleain