This peer-reviewed paper discusses the challenges of using uncertain experimental data to make confident decisions on the selection of compounds. We consider how the uncertainties in data can be translated into probabilities, when choosing between compounds or making selections based on property criteria. This avoids making inappropriate decisions, wasting effort and missing valuable opportunities.
M. D. Segall, E. J. Champness, J. Comput.-Aided Mol. Des., 2015, 29(9), pp. 809-816
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