Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Multi-Step Reactions02:31

Multi-Step Reactions

7.2K
Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
7.2K
Cycloaddition Reactions: Overview01:16

Cycloaddition Reactions: Overview

2.5K
Cycloadditions are one of the most valuable and effective synthesis routes to form cyclic compounds. These are concerted pericyclic reactions between two unsaturated compounds resulting in a cyclic product with two new σ bonds formed at the expense of π bonds. The [4 + 2] cycloaddition, known as the Diels–Alder reaction, is the most common. The other example is a [2 + 2] cycloaddition.
2.5K
Rate-Determining Steps03:08

Rate-Determining Steps

31.4K
Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
31.4K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

3.0K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.0K
Synthesis and Decomposition Reactions02:17

Synthesis and Decomposition Reactions

31.9K
Synthesis and decomposition are two types of redox reactions. Synthesis means to make something, whereas decomposition means to break something. The reactions are accompanied by chemical and energy changes. 
31.9K
C–C Bond Cleavage: Retro-Aldol Reaction00:57

C–C Bond Cleavage: Retro-Aldol Reaction

5.3K
The reverse of the aldol addition reaction is called the retro-aldol reaction. Here, the carbon–carbon bond in the aldol product is cleaved under acidic or basic conditions to form two molecules of carbonyl compounds. The mechanism of the reaction consists of three steps.
In the first step, as depicted in Figure 1, the base deprotonates the β-hydroxy ketone at the hydroxyl group to form an alkoxide ion.
5.3K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices.

Journal of chemical theory and computation·2026
Same author

Crystal structure and molecular dynamics simulations of rademikibart Fab-IL-4Rα complex reveal biochemical basis for next-generation potent IL-4Rα inhibition in type 2 allergic and inflammatory diseases.

bioRxiv : the preprint server for biology·2026
Same author

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry.

Journal of chemical theory and computation·2026
Same author

Insights on Covalent Attachment of a Re Bipyridyl Catalyst onto <i>p</i>-Si(111) Using an Alkyl Linker for Photoelectrochemical CO<sub>2</sub> Reduction.

Inorganic chemistry·2026
Same author

Electrochemical Nitrate Reduction to Ammonia Driven by Catalytic Monovacancies in Single-Walled Carbon Nanotubes.

The journal of physical chemistry letters·2026
Same author

Mechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations.

Journal of the American Chemical Society·2026

相关实验视频

Updated: May 15, 2025

Solid-phase Synthesis of [4.4] Spirocyclic Oximes
05:15

Solid-phase Synthesis of [4.4] Spirocyclic Oximes

Published on: February 6, 2019

6.7K

直接MultiStep:直接路线生成多步复合复合.

Yu Shee1, Anton Morgunov1, Haote Li1

  • 1Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520-8107, United States.

Journal of chemical information and modeling
|April 8, 2025
PubMed
概括

我们开发了基于变压器的模型,用于直接,多步骤的化学合成规划. 我们的DMS Explorer XL模型显著提高了对传统方法的准确性,使得更快,更有效的回合成路线发现.

科学领域:

  • 计算化学的计算化学
  • 人工智能在药物发现中的作用
  • 有机合成规划 有机合成规划

背景情况:

  • 传统的计算机辅助合成规划 (CASP) 方法面临着由于代单步预测和指数级搜索空间增长的可扩展性挑战.
  • 需要更高效,更准确的计算工具来自动化回合成分析.

研究的目的:

  • 引入新的基于变压器的模型,用于直接,多步骤的逆合成路径生成.
  • 根据最先进的方法评估这些模型的性能,并评估它们的概括能力.

主要方法:

  • 开发基于变压器的模型,采用专家的混合方法.
  • 直接生成多步合成路由作为单个输出字符串,基于先前步骤进行有条件预测.
  • 利用PaRoutes数据集进行模型培训和评估,包括具有不同输入约束的模型 (例如,步数,起始材料).

主要成果:

  • 与现有方法相比,DMS Explorer XL模型在Top-1准确度上显著改善 (分别在n1和n5测试集上为1.9x和3.1x).
  • 结合诸如所需的步骤和起始材料等约束因素,减少了模型大小和提高了准确性,DMS-Flex (Duo) 实现了25-50%更高的Top-1和Top-10准确性.
  • 模型通过成功预测FDA批准的药物在培训数据中不存在的合成路径,显示出强烈的概括性.

更多相关视频

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
07:36

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

Published on: November 9, 2019

7.9K
Retropinacol/Cross-pinacol Coupling Reactions - A Catalytic Access to 1,2-Unsymmetrical Diols
10:12

Retropinacol/Cross-pinacol Coupling Reactions - A Catalytic Access to 1,2-Unsymmetrical Diols

Published on: April 4, 2014

12.9K

相关实验视频

Last Updated: May 15, 2025

Solid-phase Synthesis of [4.4] Spirocyclic Oximes
05:15

Solid-phase Synthesis of [4.4] Spirocyclic Oximes

Published on: February 6, 2019

6.7K
Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
07:36

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

Published on: November 9, 2019

7.9K
Retropinacol/Cross-pinacol Coupling Reactions - A Catalytic Access to 1,2-Unsymmetrical Diols
10:12

Retropinacol/Cross-pinacol Coupling Reactions - A Catalytic Access to 1,2-Unsymmetrical Diols

Published on: April 4, 2014

12.9K

结论:

  • 使用变压器模型的多步第一方法为完全自动化的回复合成规划提供了一个有希望的方向.
  • 模型性能可以通过结合特定约束来进一步优化,平衡模型复杂性和预测准确性.
  • 虽然有效,但模型在不太常见的反应类型上的表现可能受到培训数据集的多样性限制.