Fast Substructure Search in Combinatorial Library Spaces.
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DOI: 10.1021/acs.jcim.3c00290
Abstract: We present an efficient algorithm for substructure search in combinatorial libraries defined by synthons, i.e., substructures with connection points. Our method improves on existing approaches by introducing powerful heuristics and fast fingerprint screening to quickly… read more here.
Keywords: combinatorial libraries; substructure; search combinatorial; substructure search ... See more keywords