ArticleJournal of medicinal chemistry2026
The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules.
Article in Journal of medicinal chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
As make-on-demand libraries have expanded into the billions, their similarity to "bio-like" molecules has rapidly diminished. Nevertheless, docking these ultralarge libraries has found actives with high hit rates and affinities. Plausibly, the divergence from bio-like may improve hit selectivity; conversely, if hit rates on target are divorced from bio-like similarity, off-target selectivity may be as well. Here, we test whether docking actives from ultralarge libraries are more selective than those from more bio-like "in-stock" libraries in an in-depth study against a single target, the 5-HT
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