Xin-Yue Li

Generative Access to Make-on-Demand Chemical Space Enables Ultra-Large Virtual Screening

Ultra-large-scale virtual screening (ULVS) increasingly relies on make-on-demand chemical spaces, but efficient access to these spaces remains challenging because their scale far exceeds what can be exhaustively enumerated and docked. Here, we present REAL-SWIT, a generative ULVS framework that learns Enamine REAL Spac...