西班牙巴塞罗那科技研究所Miquel Duran-Frigola等研究人员开发了一项新技术,可用于表征小分子化合物的生物活性。相关论文于2020年5月18日在线发表在《自然—生物技术》杂志上。
Title: Extending the small-molecule similarity principle to all levels of biology with the Chemical Checker
Author: Miquel Duran-Frigola, Eduardo Pauls, Oriol Guitart-Pla, Martino Bertoni, Vctor Alcalde, David Amat, Teresa Juan-Blanco, Patrick Aloy
Issue&Volume: 2020-05-18
Abstract: Small molecules are usually compared by their chemical structure, but there is no unified analytic framework for representing and comparing their biological activity. We present the Chemical Checker (CC), which provides processed, harmonized and integrated bioactivity data on ~800,000 small molecules. The CC divides data into five levels of increasing complexity, from the chemical properties of compounds to their clinical outcomes. In between, it includes targets, off-targets, networks and cell-level information, such as omics data, growth inhibition and morphology. Bioactivity data are expressed in a vector format, extending the concept of chemical similarity to similarity between bioactivity signatures. We show how CC signatures can aid drug discovery tasks, including target identification and library characterization. We also demonstrate the discovery of compounds that reverse and mimic biological signatures of disease models and genetic perturbations in cases that could not be addressed using chemical information alone. Overall, the CC signatures facilitate the conversion of bioactivity data to a format that is readily amenable to machine learning methods.
DOI: 10.1038/s41587-020-0502-7
Source: https://www.nature.com/articles/s41587-020-0502-7
Nature Biotechnology:《自然—生物技术》,创刊于1996年。隶属于施普林格·自然出版集团,最新IF:68.164
官方网址:https://www.nature.com/nbt/
投稿链接:https://mts-nbt.nature.com/cgi-bin/main.plex
本期文章:《自然—生物技术》:Online/在线发表