134 citations · 326 across the 6 of their papers we have counts for
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q-bio.QM2022★ 8 cited
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries
Aryan Pedawi, Pawel Gniewek, Chaoyi Chang +2
Virtual, make-on-demand chemical libraries have transformed early-stage drug discovery by unlocking vast, synthetically accessible regions of chemical space. Recent years have witn…
q-bio.QM2021★ 2 cited
Learning physics confers pose-sensitivity in structure-based virtual screening
Pawel Gniewek, Bradley Worley, Kate Stafford +2
In drug discovery, structure-based virtual high-throughput screening (vHTS) campaigns aim to identify bioactive ligands or "hits" for therapeutic protein targets from docked poses…