从化学结构预测活性/性质的进展。

IF 4.2 2区 化学 Q1 CHEMISTRY, ANALYTICAL Critical reviews in analytical chemistry Pub Date : 2024-07-01 Epub Date: 2022-04-28 DOI:10.1080/10408347.2022.2066461
Arianne Saunders, Peter de Boves Harrington
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引用次数: 0

摘要

分子性质数据库人工智能建模的最新技术进步极大地扩大了药物设计和开发的机会。定量结构-活性关系(QSAR)被证明可以提供关于生物活性和毒理学评估的更准确的预测。通过使用计算机模型的组合或通过组合不同的结构-活性数据库,研究人员已经能够提高各种药物发现和分析方法的准确性,产生可行的化合物,在某些情况下,这些化合物可以合成并在体外进一步研究,以寻找潜在开发的候选者。此外,确定毒理学的化合物的开发可以提前停止,从而可以评估替代路线,防止浪费时间和资源。尽管已经取得了巨大的进展,但对于大多数计算机生成的预测,专家评审仍然是必要的。无论如何,科学界继续向完全自动化的药物发现和评估迈进。
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Advances in Activity/Property Prediction from Chemical Structures.

Recent technological advancement in AI modeling of molecular property databases has significantly expanded the opportunities for drug design and development. Quantitative structure-activity relationships (QSARs) are shown to provide more accurate predictions with regards to biological activity as well as toxicological assessment. By using a combination of in-silico models or by combining disparate structure-activity databases, researchers have been able to improve accuracy for a variety of drug discovery and analysis methods, generating viable compounds, which in certain cases, can be synthesized and further studied in vitro to find candidates for potential development. Additionally, the development of compounds of determined toxicology can be discontinued earlier, allowing alternative routes to be evaluated, preventing wasted time and resources. Although the progress that has been made is tremendous, expert review is still necessary for most in-silico generated predictions. Regardless, the scientific community continues to move ever closer to completely automated drug discovery and evaluation.

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来源期刊
CiteScore
12.00
自引率
4.00%
发文量
137
审稿时长
6 months
期刊介绍: Critical Reviews in Analytical Chemistry continues to be a dependable resource for both the expert and the student by providing in-depth, scholarly, insightful reviews of important topics within the discipline of analytical chemistry and related measurement sciences. The journal exclusively publishes review articles that illuminate the underlying science, that evaluate the field''s status by putting recent developments into proper perspective and context, and that speculate on possible future developments. A limited number of articles are of a "tutorial" format written by experts for scientists seeking introduction or clarification in a new area. This journal serves as a forum for linking various underlying components in broad and interdisciplinary means, while maintaining balance between applied and fundamental research. Topics we are interested in receiving reviews on are the following: · chemical analysis; · instrumentation; · chemometrics; · analytical biochemistry; · medicinal analysis; · forensics; · environmental sciences; · applied physics; · and material science.
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