Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

نویسندگان

  • Robert D. Clark
  • Marvin Waldman
چکیده

The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecules; and being able to effectively curate the ever-expanding literature and commercial databases needed to build new models.

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عنوان ژورنال:

دوره 26  شماره 

صفحات  -

تاریخ انتشار 2012