49 citations · 55 across the 2 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.QM2021★ 6 cited
pyscreener: A Python Wrapper for Computational Docking Software
David E. Graff, Connor W. Coley
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface…