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虚拟筛选的进展。

Advances in virtual screening.

作者信息

Muegge Ingo, Oloff Scott

机构信息

Boehringer Ingelheim Pharmaceuticals Inc., 900 Ridgebury Road, Ridgefield, P.O. Box 368, CT 06877-368, USA.

出版信息

Drug Discov Today Technol. 2006 Winter;3(4):405-411. doi: 10.1016/j.ddtec.2006.12.002. Epub 2007 Jan 12.

DOI:10.1016/j.ddtec.2006.12.002
PMID:38620182
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7105922/
Abstract

Although the term virtual screening as the analog of high throughput screening has been coined only a decade ago, virtual screening is now a widespread lead identification method in the pharmaceutical industry. A myriad of different methods have been developed exploiting the growing library of target structures and assay data as a basis for finding new lead structures. Exploiting synergies between different methods best utilizes the information available and is at the center of recent developments.

摘要

尽管“虚拟筛选”作为高通量筛选的类似物这一术语是在仅仅十年前才被创造出来的,但虚拟筛选如今已是制药行业中一种广泛应用的先导物识别方法。人们已经开发出无数种不同的方法,利用不断增长的目标结构库和检测数据作为寻找新先导结构的基础。利用不同方法之间的协同作用能够最佳地利用现有信息,并且是当前发展的核心。

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Advances in virtual screening.虚拟筛选的进展。
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Integration of virtual and physical screening.虚拟筛选与实体筛选的整合
Drug Discov Today Technol. 2006 Winter;3(4):377-385. doi: 10.1016/j.ddtec.2006.11.003. Epub 2006 Dec 14.
2
Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors.连接化学与生物空间:使用二维和三维分子描述符进行“靶点垂钓”
J Med Chem. 2006 Nov 16;49(23):6802-10. doi: 10.1021/jm060902w.
3
Similarity-based virtual screening using 2D fingerprints.使用二维指纹的基于相似性的虚拟筛选。
人工智能是高通量筛选的可行替代方案:一项 318 靶点研究。
Sci Rep. 2024 Apr 2;14(1):7526. doi: 10.1038/s41598-024-54655-z.
4
In Silico Identification of a Potential TNF-Alpha Binder Using a Structural Similarity: A Potential Drug Repurposing Approach to the Management of Alzheimer's Disease.基于结构相似性的 TNF-α 潜在结合物的计算机筛选:阿尔茨海默病管理的药物再利用方法的潜在研究
Biomed Res Int. 2024 Jan 6;2024:9985719. doi: 10.1155/2024/9985719. eCollection 2024.
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New flavone-based arylamides as potential inhibitors: Molecular docking, DFT, and pharmacokinetic properties.新型黄酮基芳酰胺作为潜在抑制剂:分子对接、密度泛函理论及药代动力学性质
J Taibah Univ Med Sci. 2023 Mar 2;18(5):1000-1010. doi: 10.1016/j.jtumed.2023.02.010. eCollection 2023 Oct.
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DeepPROTACs is a deep learning-based targeted degradation predictor for PROTACs.DeepPROTACs 是一种基于深度学习的 PROTACs 靶向降解预测器。
Nat Commun. 2022 Nov 21;13(1):7133. doi: 10.1038/s41467-022-34807-3.
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Optimizing interactions to protein binding sites by integrating docking-scoring strategies into generative AI methods.通过将对接评分策略整合到生成式人工智能方法中,优化与蛋白质结合位点的相互作用。
Front Chem. 2022 Oct 19;10:1012507. doi: 10.3389/fchem.2022.1012507. eCollection 2022.
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Biomed Pharmacother. 2022 Sep;153:113432. doi: 10.1016/j.biopha.2022.113432. Epub 2022 Jul 18.
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Front Cell Dev Biol. 2021 May 12;9:665646. doi: 10.3389/fcell.2021.665646. eCollection 2021.
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Heliyon. 2020 Mar 27;6(3):e03640. doi: 10.1016/j.heliyon.2020.e03640. eCollection 2020 Mar.
Drug Discov Today. 2006 Dec;11(23-24):1046-53. doi: 10.1016/j.drudis.2006.10.005. Epub 2006 Oct 20.
4
Strategies for efficient lead structure discovery from natural products.从天然产物中高效发现先导结构的策略。
Curr Med Chem. 2006;13(13):1491-507. doi: 10.2174/092986706777442075.
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