カタリススのための有機リン酸リガンドの総合的な発見プラットフォーム
Tobias Gensch1,2, Gabriel Dos Passos Gomes3,4,5, Pascal Friederich3,4,6
1Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, Utah 84112, United States.
Journal of the American Chemical Society
|January 12, 2022
まとめ
この研究は,分子触媒の設計のためのプラットフォーム,クラケンを紹介します. 機械学習を用いて 30万以上の有機リン基の性質を予測し 触媒の発見を加速します
科学分野:
- コンピュータ化学
- 材料科学
- キャタリシス
背景:
- 分子触媒の設計は複雑で しばしば直感と限られた検索に依存します
- 広大な化学空間を航海するには 触媒の性能を予測することが重要です
研究 の 目的:
- オルガノフォスファース (III) リガンドの発見のためのデータ駆動のプラットフォーム"クラケン"を紹介する.
- 機械学習を用いた触媒性能の予測モデルを開発する.
主な方法:
- 量子力学的方法を用いて1558の有機 (III) リガンドの物理化学記述子を計算した.
- 機械学習モデルを訓練し 30万以上の新しいリガンドの性質を予測しました
- リガンド属性空間を探索するためのプラットフォーム (クラケン) を開発した.
主要な成果:
- 大量のリガンドのための包括的な記述子を生成した.
- リガンドの性質を予測するための正確な機械学習モデルを構築した.
- オーガノフォスファースリガンドの特性空間を体系的に探求した.
結論:
- クラケンは新しい分子触媒の発見と選択を 加速させています
- データベースのアプローチと予測モデリングは 効率的な触媒設計の鍵です
- 既存の触媒データとの統合は,反応最適化のためのリガンド選択を強化する.
さらに関連する動画
関連する概念動画
Drug Discovery: Overview
9.3K
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...
9.3K
Anticholinesterase Agents: Poisoning and Treatment
1.1K
Anticholinesterases, also known as cholinesterase inhibitors, work by blocking the breakdown of acetylcholine, leading to its accumulation in the synaptic cleft. This accumulation indirectly enhances both muscarinic and nicotinic actions. These agents are classified as reversible or irreversible based on their mechanism of action.
Irreversible agents form a strong bond with the cholinesterase enzyme, making it inactive. The breakdown of the phosphorylated enzyme is...
Irreversible agents form a strong bond with the cholinesterase enzyme, making it inactive. The breakdown of the phosphorylated enzyme is...
1.1K
Ligand Binding Sites
14.0K
Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
14.0K
Ligand Binding and Linkage
5.0K
Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked. In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
5.0K
The Phosphorus Cycle
39.6K
Unlike carbon, water, and nitrogen, phosphorus is not present in the atmosphere as a gas. Instead, most phosphorus in the ecosystem exists as compounds, such as phosphate ions (PO43-), found in soil, water, sediment and rocks. Phosphorus is often a limiting nutrient (i.e., in short supply). Consequently, phosphorus is added to most agricultural fertilizers, which can cause environmental problems related to runoff in aquatic ecosystems.
39.6K


