325 citations · 386 across the 6 of their papers we have counts for
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q-bio.QM2022★ 49 cited
Roughness of molecular property landscapes and its impact on modellability
Matteo Aldeghi, David E. Graff, Nathan Frey +4
In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemi…
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…