Molecular Scaffold Hopping via Holistic Molecular Representation.
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DOI: 10.1007/978-1-0716-1209-5_2
Abstract: Molecular descriptors encode a variety of molecular representations for computer-assisted drug discovery. Here, we focus on the Weighted Holistic Atom Localization and Entity Shape (WHALES) descriptors, which were originally designed for scaffold hopping from natural… read more here.
Keywords: scaffold; molecular scaffold; hopping via; scaffold hopping ... See more keywords