21 citations · 35 across the 5 of their papers we have counts for
3 papers · 1 filter
Fold-CP: A Context Parallelism Framework for Biomolecular Modeling
Dejun Lin, Simon Chu, Vishanth Iyer +35
Understanding cellular machinery requires atomic-scale reconstruction of large biomolecular assemblies. However, predicting the structures of these systems has been constrained by…
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…
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…