Molecular Scaffold Hopping via Holistic Molecular Representation

Francesca Grisoni, Gisbert Schneider

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademic


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 products to synthetic molecules. WHALES descriptors capture molecular shape and partial charges simultaneously. We introduce the key aspects of the WHALES concept and provide a step-by-step guide on how to use these descriptors for virtual compound screening and scaffold hopping. The results presented can be reproduced by using the code freely available from URL: .

Originele taal-2Engels
Pagina's (van-tot)11-35
Aantal pagina's25
TijdschriftMethods in Molecular Biology
StatusGepubliceerd - 2021
Extern gepubliceerdJa


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