@inbook{d6a359699e3f477a90ec804c6c843d3c,
title = "Molecular Scaffold Hopping via Holistic Molecular Representation",
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 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: github.com/ETHmodlab/scaffold_hopping_whales .",
keywords = "Cheminformatics/methods, Drug Design, Drug Discovery/methods, Small Molecule Libraries/chemistry, Software, WHALES, Natural product, Virtual screening, Drug discovery, Chemoinformatics",
author = "Francesca Grisoni and Gisbert Schneider",
year = "2021",
month = mar,
day = "24",
doi = "10.1007/978-1-0716-1209-5_2",
language = "English",
isbn = "978-1-0716-1211-8",
series = "Methods in Molecular Biology",
publisher = "Humana Press",
pages = "11--35",
editor = "Flavio Ballante",
booktitle = "Protein-Ligand Interactions and Drug Design",
address = "United States",
}