6 citations · 6 across the 1 of their papers we have counts for
2 papers
q-bio.QM2022★ 6 cited
Self-focusing virtual screening with active design space pruning
David E. Graff, Matteo Aldeghi, Joseph A. Morrone +3
High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost…
q-bio.QM2020
Accelerating high-throughput virtual screening through molecular pool-based active learning
David E. Graff, Eugene I. Shakhnovich, Connor W. Coley
Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands. As virtual librari…