Increasing the Coverage of Medicinal Chemistry-Relevant
Space in Commercial Fragments Screening
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Abstract
Analyzing
the chemical space coverage in commercial fragment screening collections
revealed the overlap between bioactive medicinal chemistry substructures
and rule-of-three compliant fragments is only ∼25%. We recommend
including these fragments in fragment screening libraries to maximize
confidence in discovering hit matter within known bioactive chemical
space, while incorporation of nonoverlapping substructures could offer
novel hits in screening libraries. Using principal component analysis,
polar and three-dimensional substructures display a higher-than-average
enrichment of bioactive compounds, indicating increasing representation
of these substructures may be beneficial in fragment screening