Grisoni Francesca, Schneider Gisbert
Department of Chemistry and Applied Biosciences, RETHINK, ETH Zurich, Zurich, Switzerland.
Methods Mol Biol. 2021;2266:11-35. doi: 10.1007/978-1-0716-1209-5_2.
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 .
分子描述符为计算机辅助药物发现编码了多种分子表示形式。在这里，我们重点关注加权整体原子定位与实体形状（WHALES）描述符，其最初是为从天然产物到合成分子的骨架跃迁而设计的。WHALES描述符同时捕获分子形状和部分电荷。我们介绍了WHALES概念的关键方面，并提供了关于如何使用这些描述符进行虚拟化合物筛选和骨架跃迁的逐步指南。所呈现的结果可以通过使用从URL：github.com/ETHmodlab/scaffold_hopping_whales免费获取的代码进行重现。
