高通量合成为预测分子性质和反应成功提供了数据
Julian Götz1, Moritz K Jackl1, Chalupat Jindakun1
1Laboratory of Organic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zürich, 8093 Zürich, Switzerland.
Science advances
|October 27, 2023
概括
这项研究引入了一个快速合成和使用光催化和深度学习预测药物样分子的特性平台,加速药物发现工作.
科学领域:
- 药用化学 医学化学
- 有机合成 有机合成
- 计算化学的计算化学
背景情况:
- 药物发现需要多样化的分子支架,但合成在平衡多样性,可访问性和属性预测方面面临挑战.
- 目前的方法往往缺乏有效的脚手架生成所需的吞吐量和预测能力.
研究的目的:
- 开发和验证用于药物发现的N-异环的高通量合成和属性预测平台.
- 利用光催化,自动化和深度学习来克服脚手架生成的局限性.
主要方法:
- 实施了一个平台,将光催化N-异环合成与高通量实验相结合.
- 进行了1152个离散反应,随后进行了自动净化和物理化学测定.
- 利用深度学习模型来预测合成性和分析结构-属性关系.
主要成果:
- 成功生成了立体化学多样化的C替代N和异环.
- 开发了高准确度的化合物合成能力的预测模型.
- 确定了新的结构与财产关系.
结论:
- 综合平台显著增加了产量和准备类似药物的分子的信心.
- 光催化,自动化和深度学习为加速药物化学提供了强大的方法.
- 这种方法使新化学实体的合理设计和优化成为可能.
相关概念视频
Predicting Reaction Outcomes
8.5K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.5K
ATP and Macromolecule Synthesis
5.6K
Biological macromolecules are organic compounds, predominantly composed of carbon atoms. The carbon atoms are covalently bonded with hydrogen, oxygen, nitrogen, and other minor elements. There are four major biological macromolecule classes: carbohydrates, lipids, proteins, and nucleic acids.
Most macromolecules are composed of single subunits, or building blocks, called monomers. The monomers combine with each other using covalent bonds to form larger molecules known as polymers.
Conversion of...
Most macromolecules are composed of single subunits, or building blocks, called monomers. The monomers combine with each other using covalent bonds to form larger molecules known as polymers.
Conversion of...
5.6K
Drug Discovery: Overview
8.0K
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...
8.0K


