484 citations · 1.3k across the 19 of their papers we have counts for
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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…
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…
In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation
Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone +3
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery. However, three-dimensional representations are absent from most deep-learning-…