Exploring isofunctional molecules: Design of a benchmark and evaluation of prediction performance
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DOI: 10.1002/minf.202200216
Abstract: Identification of novel chemotypes with biological activity similar to a known active molecule is an important challenge in drug discovery called ‘scaffold hopping’. Small‐, medium‐, and large‐step scaffold hopping efforts may lead to increasing degrees… read more here.
Keywords: exploring isofunctional; large step; step scaffold; benchmark ... See more keywords