The impact of Library Size and Scale of Testing on Virtual Screening
Fangyu Liu, Olivier Mailhot, Isabella Glenn, Seth F. Vigneron, Violla Bassim, Xinyu Xu, Karla Fonseca-Valencia, Matthew S. Smith, Dmytro S. Radchenko, James S. Fraser, Yurii S. Moroz, John J. Irwin, Brian K. Shoichet
This paper tests the impact of library size and testing scale on virtual screening by comparing results from 1.7 billion vs. 99 million molecule libraries against AmpC β-lactamase, finding improved hit rates and potency with larger libraries.
Nature Chemical Biology · Jan 3, 2025Peer-reviewedBiophysics