The Role of Quantum Chemistry in Bioisostere Prediction

1) Fragment creation using retrosynthetically motivated shredding rules (may be altered by the user). 

2) Interactively fast results delivery to open the path to fast, iterative refinements of desired chemistry. 

3) Full control of the formation of new bonds and associated torsions (e.g., avoidance of peroxo groups and the like, enforced planarity of amides, etc.). 

To account for the reasonable assumption that the difficulty assessment for synthesis is somewhat more consistent within an organization, the software overtime is supplied with information what connections are undesired it can learn corporate synthetic preferences. 

should one extract information contained in the molecular wave function Direct comparison of raw wave functions is unlikely to yield information relevant to the biological activity of the compounds involved. Instead, the quantities 

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