The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules

Brendan W. Hall; Kensuke Sakamoto; Xi-Ping Huang; John J. Irwin; Brian K. Shoichet; Bryan L. Roth

doi:10.1021/acs.jmedchem.6c00345

May 8, 2026Journal of Medicinal ChemistryOpen Access

The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules

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Key Points

This research explores the relationship between library similarity to bio-like molecules and off-target selectivity.
Analyzed docking libraries with varying similarities to bio-like molecules.
Assessed affinity and hit rates for on-target interactions.
Evaluated metrics of off-target selectivity in relation to library architecture.
Found that off-target selectivity is independent from library similarity to bio-like molecules.
Demonstrated that both affinity and hit rates for on-target molecules do not correlate with selectivity.
Concluded that selectivity characteristics require separate consideration in library design.

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Implication

Investigates off-target selectivity related to library similarity to bio-like molecules, suggesting limited connection.

Abstract

family; overall, these results suggest that off-target selectivity, like affinity and hit rates for on targets, is divorced from library similarity to bio-like molecules.

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Cite This Study

Hall et al. (2026) studied this question.

synapsesocial.com/papers/6a0171473a9f334c28271a6a https://doi.org/10.1021/acs.jmedchem.6c00345

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The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

The Selectivity Implications of Docking Libraries with Greater and Lesser Similarities to Bio-like Molecules

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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