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Author

B. Shoichet

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Open access Sep 2026

Structure based discovery of antipsychotic-like TAAR1 agonists

Schizophrenia is a severe mental illness whose current treatments primarily target dopamine and serotonin receptors. These drugs often cause side effects and vary in effectiveness across patients. The trace amine-associated receptor 1 (TAAR1), which modulates monoamine signaling, has emerged as a promising alternativ...

Si-Jie Huang, Heng Liu, Yu-Jin Wu et al. · 0 citations
Open access Jul 2026

Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP

A similarity-based prioritization approach, ChemSTEP, is introduced, and the effective size of a library treated by any prioritization algorithm, Neff is defined, which suggests trillion-molecule libraries might be in reach with this approach.

Olivier Mailhot, Katie L. Holland, Lu Paris et al. · 0 citations
Open access Jul 2026

Modeling the Sensitivity of Large-Scale Virtual Screening to Scoring Function Accuracy, Artifacts, and Library Composition

A quantitative framework for understanding how docking performance responds to methodological improvements has been lacking is developed by modeling large-scale experiments from three previously published docking campaigns, providing an objective basis for benchmarking and comparing virtual screening approaches.

Laust Moesgaard, Brian K. Shoichet, Olivier Mailhot · 1 citation

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