2024
DOI: 10.1002/minf.202400305
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Ultra‐Large Virtual Screening: Definition, Recent Advances, and Challenges in Drug Design

Gabriel Corrêa Veríssimo,
Rafaela Salgado Ferreira,
Vinícius Gonçalves Maltarollo

Abstract: Virtual screening (VS) in drug design employs computational methodologies to systematically rank molecules from a virtual compound library based on predicted features related to their biological activities or chemical properties. The recent expansion in commercially accessible compound libraries and the advancements in artificial intelligence (AI) and computational power – including enhanced central processing units (CPUs), graphics processing units (GPUs), high‐performance computing (HPC), and cloud computing… Show more

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