Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure-activity relationship (q-RASAR) with the application of machine learning.

IF 5.7 2区 医学 Q1 TOXICOLOGY
Critical Reviews in Toxicology Pub Date : 2024-10-01 Epub Date: 2024-09-03 DOI:10.1080/10408444.2024.2386260
Arkaprava Banerjee, Supratik Kar, Kunal Roy, Grace Patlewicz, Nathaniel Charest, Emilio Benfenati, Mark T D Cronin
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引用次数: 0

Abstract

This article aims to provide a comprehensive critical, yet readable, review of general interest to the chemistry community on molecular similarity as applied to chemical informatics and predictive modeling with a special focus on read-across (RA) and read-across structure-activity relationships (RASAR). Molecular similarity-based computational tools, such as quantitative structure-activity relationships (QSARs) and RA, are routinely used to fill the data gaps for a wide range of properties including toxicity endpoints for regulatory purposes. This review will explore the background of RA starting from how structural information has been used through to how other similarity contexts such as physicochemical, absorption, distribution, metabolism, and elimination (ADME) properties, and biological aspects are being characterized. More recent developments of RA's integration with QSAR have resulted in the emergence of novel models such as ToxRead, generalized read-across (GenRA), and quantitative RASAR (q-RASAR). Conventional QSAR techniques have been excluded from this review except where necessary for context.

化学信息学和毒性预测模型中的分子相似性:从定量交叉阅读(q-RA)到应用机器学习的定量交叉阅读结构-活性关系(q-RASAR)。
本文旨在就化学信息学和预测建模中应用的分子相似性提供一篇全面、严谨、可读性强的综述,特别关注读交叉(RA)和读交叉结构-活性关系(RASAR)。基于分子相似性的计算工具,如定量结构-活性关系 (QSAR) 和 RA,通常用于填补各种特性的数据缺口,包括用于监管目的的毒性终点。本综述将探讨定量结构活性关系的背景,从结构信息的使用方式到其他相似性背景,如物理化学、吸收、分布、代谢和消除(ADME)特性以及生物方面的特征。最近,RA 与 QSAR 的整合发展产生了新的模型,如 ToxRead、广义读取-交叉(GenRA)和定量 RASAR(q-RASAR)。本综述不包括传统的 QSAR 技术,除非是在必要的情况下。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
9.50
自引率
1.70%
发文量
29
期刊介绍: Critical Reviews in Toxicology provides up-to-date, objective analyses of topics related to the mechanisms of action, responses, and assessment of health risks due to toxicant exposure. The journal publishes critical, comprehensive reviews of research findings in toxicology and the application of toxicological information in assessing human health hazards and risks. Toxicants of concern include commodity and specialty chemicals such as formaldehyde, acrylonitrile, and pesticides; pharmaceutical agents of all types; consumer products such as macronutrients and food additives; environmental agents such as ambient ozone; and occupational exposures such as asbestos and benzene.
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