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関連する概念動画

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
Drug Metabolism: Phase I Reactions01:17

Drug Metabolism: Phase I Reactions

3.2K
A phase I reaction is a biochemical process that introduces a functionally reactive polar group to a substance. This transformation predominantly occurs in the liver, facilitated by the cytochrome P450 system of hemoproteins situated in the lipophilic endoplasmic reticulum of cells. The metabolite generated through this process can have varying polarities. If it is sufficiently polar, it can be easily excreted in the urine due to its water compatibility. However, if the metabolite is nonpolar,...
3.2K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.7K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.7K
Drug Discovery: Overview01:26

Drug Discovery: Overview

7.6K
Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
7.6K
Pericyclic Reactions: Introduction01:17

Pericyclic Reactions: Introduction

8.2K
Pericyclic reactions are organic reactions that occur via a concerted mechanism without generating any intermediates. The reactions proceed through the movement of electrons in a closed loop to form a cyclic transition state, where rearrangement of the σ and π bonds yields specific products.
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...
8.2K
Vicinal Diols via Reductive Coupling of Aldehydes or Ketones: Pinacol Coupling Overview01:27

Vicinal Diols via Reductive Coupling of Aldehydes or Ketones: Pinacol Coupling Overview

1.7K
Wilhelm Rudolph Fittig discovered the pinacol coupling reaction in 1859. It is a radical dimerization reaction and involves the reductive coupling of aldehydes or ketones in the presence of hydrocarbon solvent to yield vicinal diols.
1.7K

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Updated: Jun 12, 2025

Scaled-Up Preparation of an Intermediate of Upatinib, ACT051-3
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高通量実験を活用したPd-触媒化C-N結合反応性モデルの開発

Seung Kyun Ha1, Dipannita Kalyani2, Michael S West2

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

Journal of the American Chemical Society
|May 29, 2025
PubMed
まとめ
この要約は機械生成です。

機械学習モデルはパラジウム触媒による C-N カップリングを予測します 高通量実験による大規模なデータセットを使用して開発されたこれらのモデルは,薬剤発見の成功率を高めます.

さらに関連する動画

Mizoroki-Heck Cross-coupling Reactions Catalyzed by Dichloro{bis[1,1',1''-phosphinetriyltripiperidine]}palladium Under Mild Reaction Conditions
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Mizoroki-Heck Cross-coupling Reactions Catalyzed by Dichloro{bis[1,1',1''-phosphinetriyltripiperidine]}palladium Under Mild Reaction Conditions

Published on: March 20, 2014

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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Published on: October 26, 2015

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関連する実験動画

Last Updated: Jun 12, 2025

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Mizoroki-Heck Cross-coupling Reactions Catalyzed by Dichloro{bis[1,1',1''-phosphinetriyltripiperidine]}palladium Under Mild Reaction Conditions
11:44

Mizoroki-Heck Cross-coupling Reactions Catalyzed by Dichloro{bis[1,1',1''-phosphinetriyltripiperidine]}palladium Under Mild Reaction Conditions

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Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
10:33

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors

Published on: October 26, 2015

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科学分野:

  • 薬剤化学
  • コンピュータ化学
  • 有機合成

背景:

  • パラジウム触媒のC-N結合は 医薬品の合成に不可欠です
  • これらの反応の予測モデルの開発は,複雑な反応空間のために困難です.

研究 の 目的:

  • Pd触媒によるC-N結合の成功を予測するための機械学習モデルを開発し,検証する.
  • 大規模で新しく生成されたデータセットを活用して 強力なモデルトレーニングと評価を行う.

主な方法:

  • 大量のデータセット (4204種類のユニークな製品) を生成し,高通量実験を行いました.
  • LiOTMSをベースとしてナノモールスケール反応と互換性のある,自動化に適した新しいC-N結合条件を開発しました.
  • インターポレーションとエクストラポレーション機能を含むモデルのパフォーマンスを厳格に評価するために,5つの異なるデータ分割戦略を使用しました.

主要な成果:

  • 機械学習モデルは,標準的な評価指標によって示されたように,すべてのデータ分割において高い予測性能を示した.
  • モデルでは,トレーニングセットに含まれていない検証ライブラリの結果を正確に予測し,強い汎用性を示しました.
  • 開発された反応条件は,自動化とナノモールスケール合成と互換性がありました.

結論:

  • 開発された機械学習モデルは,Pd触媒によるC-N結合結果を予測するのに高い精度を提供します.
  • これらのモデルは,成功したC-N結合を豊かにすることで,医薬品化学キャンペーンの効率を大幅に向上させることができます.
  • この研究は 薬剤発見の加速における 大規模なデノボデータ生成と 機械学習の力を強調しています