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

Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.2K
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,...
8.2K
Synthetic Biology02:55

Synthetic Biology

4.7K
Synthetic biology is an interdisciplinary science that involves using principles from disciplines such as engineering, molecular biology, cell biology, and systems biology. It involves remodeling existing organisms from nature or constructing completely new synthetic organisms for applications such as protein or enzyme production, bioremediation, value-added macromolecule production, and the addition of desirable traits to crops, to name a few.
Golden rice
Golden rice is a genetically modified...
4.7K
Ligand Binding Sites02:40

Ligand Binding Sites

12.7K
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...
12.7K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.0K
VSEPR Theory for Determination of Electron Pair Geometries
34.0K
Molecular Models02:00

Molecular Models

37.8K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
37.8K
Rate-Determining Steps03:08

Rate-Determining Steps

31.6K
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...
31.6K

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

Peptide cheminformatics tools: making computational tasks accessible in peptide drug discovery.

Drug discovery today·2026
Same author

Large scale compound selection guided by cell painting reveals activity cliffs and functional relationships.

Communications biology·2026
Same author

Thinking outside the library: cluster synthesis of diverse molecules on a single robotic platform.

Chemical science·2025
Same author

Growing and linking optimizers: synthesis-driven molecule design.

Briefings in bioinformatics·2025
Same author

Integrating synthetic accessibility with AI-based generative drug design.

Journal of cheminformatics·2023
Same author

Molecular Assays Simulator to Unravel Predictors Hacking in Goal-Directed Molecular Generations.

Journal of chemical information and modeling·2023
Same journal

SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical Space.

Molecular informatics·2026
Same journal

A Structure-Informed Atlas of Venom-Derived Peptides Reveals the Organization of Chemical Space.

Molecular informatics·2026
Same journal

ConGen: Targeted Molecule Generation Through Contrastive Learning and Latent Optimization.

Molecular informatics·2026
Same journal

Novel Molecules Generation Using Graph Generative Adversarial Networks.

Molecular informatics·2026
Same journal

An Attention-Driven Graph Transformer With Nonlinear Modeling and Neuro-Fuzzy Fusion for High-Order Toxic Molecular Graph Learning.

Molecular informatics·2026
Same journal

Molecular Modeling and Chemoinformatics in Ukraine.

Molecular informatics·2026
查看所有相关文章

相关实验视频

Updated: May 30, 2025

A Web Tool for Generating High Quality Machine-readable Biological Pathways
08:01

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

17.5K

使用它们预测的合成途径预测分子的价格.

Massina Abderrahmane1, Hamza Tajmouati1, Vinicius Barros Ribeiro da Silva1

  • 1Iktos, 65 rue de Prony, 75017, Paris, France.

Molecular informatics
|January 31, 2025
PubMed
概括
此摘要是机器生成的。

预测新型分子的成本对于药物发现至关重要. 本研究介绍了RetroPriceNet,这是一种深度学习模型,使用合成路径和起始材料成本估计复合价格,优于现有方法.

关键词:
深度学习是一种深度学习.分子价格预测和预测复杂合成的复杂合成合成可访问性 合成可访问性

更多相关视频

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.3K
Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics
08:09

Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics

Published on: June 17, 2012

19.6K

相关实验视频

Last Updated: May 30, 2025

A Web Tool for Generating High Quality Machine-readable Biological Pathways
08:01

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

17.5K
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.3K
Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics
08:09

Annotation of Plant Gene Function via Combined Genomics, Metabolomics and Informatics

Published on: June 17, 2012

19.6K

科学领域:

  • 计算化学是一种计算化学.
  • 药品化学 药品化学 是一个
  • 机器学习是机器学习.

背景情况:

  • 诸如QSAR模型和对接分数等众多指标有助于过用于合成的虚拟分子库.
  • 现有的指标不考虑新型虚拟分子的成本,包括起始材料的可用性和价格.
  • 准确的成本预测可以显著改善和加速药物开发和商品成本分析中的决策.

研究的目的:

  • 调查预测的回合成路径和起始材料价格作为预测新分子成本的特征的实用性.
  • 开发和展示一个深度学习模型,RetroPriceNet,用于准确的分子价格预测.
  • 将合成可行性和起始材料经济学整合到计算药物设计中.

主要方法:

  • 利用计算机辅助合成规划 (CASP) 来预测虚拟分子的回合成路径.
  • 开发了一个深度学习模型,RetroPriceNet,利用预测的合成路线和起始材料价格.
  • 在已知合成途径和相关成本的分子数据集上训练和评估模型.

主要成果:

  • RetroPriceNet在预测分子价格方面表现出优异的表现,与持久测试集上的最先进模型相比.
  • 该模型有效地将合成路径信息和起始材料成本纳入其价格预测中.
  • 开发的方法为评估合成虚拟化合物的经济可行性提供了一个新的指标.

结论:

  • 预测的回合成途径和起始材料价格是估计新分子成本的有价值特征.
  • RetroPriceNet提供了一个强大的工具,通过提供准确的成本预测来加速药物发现的决策.
  • 这项工作突出了将计算合成计划与分子设计中的经济因素相结合的潜力.