6 citations · 7 across the 5 of their papers we have counts for
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q-bio.QM2023
Evaluating the roughness of structure-property relationships using pretrained molecular representations
David E. Graff, Edward O. Pyzer-Knapp, Kirk E. Jordan +2
Quantitative structure-property relationships (QSPRs) aid in understanding molecular properties as a function of molecular structure. When the correlation between structure and pro…
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…