Roughness of Molecular Property Landscapes and Its Impact on Modellability

In molecular discovery and drug design, structure–property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space. The roughness (or smoothness) of these molecular property landscapes is one of their most studied geometric a...

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Veröffentlicht in:	Journal of chemical information and modeling 2022-10, Vol.62 (19), p.4660-4671
Hauptverfasser:	Aldeghi, Matteo, Graff, David E., Frey, Nathan, Morrone, Joseph A., Pyzer-Knapp, Edward O., Jordan, Kirk E., Coley, Connor W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Information Fractal geometry Machine learning Molecular properties Molecular structure Optimization Roughness Sampling error Smoothness
Online-Zugang:	Volltext
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