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

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

45
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
45
Evolutionary Relationships through Genome Comparisons02:54

Evolutionary Relationships through Genome Comparisons

5.7K
Genome comparison is one of the excellent ways to interpret the evolutionary relationships between organisms. The basic principle of genome comparison is that if two species share a common feature, it is likely encoded by the DNA sequence conserved between both species. The advent of genome sequencing technologies in the late 20th century enabled scientists to understand the concept of conservation of domains between species and helped them to deduce evolutionary relationships across diverse...
5.7K
Multi-input and Multi-variable systems01:22

Multi-input and Multi-variable systems

101
Cruise control systems in cars are designed as multi-input systems to maintain a driver's desired speed while compensating for external disturbances such as changes in terrain. The block diagram for a cruise control system typically includes two main inputs: the desired speed set by the driver and any external disturbances, such as the incline of the road. By adjusting the engine throttle, the system maintains the vehicle's speed as close to the desired value as possible.
In the absence...
101
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

421
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
421
Genetic Variation01:25

Genetic Variation

268
Genetic variation is the diversity in DNA sequences found among individuals of the same species. This diversity is crucial for a species' survival because it helps organisms adapt to environmental changes. Genetic variation begins with fertilization, where an egg and sperm cell merge. Each of these cells carries 23 chromosomes, up to 46 in the fertilized egg. Chromosomes are long DNA strands that contain genes, the basic units of heredity.
Genes exist in different versions called alleles,...
268
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

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

A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design.

Journal of chemical information and modeling·2026
Same author

Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning.

Communications chemistry·2025
Same author

Development of tolerance to bedaquiline by overexpression of trypanosomal acetate: succinate CoA transferase in Mycobacterium smegmatis.

Communications biology·2025
Same author

PRA-MutPred: Predicting the Effect of Point Mutations in Protein-RNA Complexes Using Structural Features.

Journal of chemical information and modeling·2025
Same author

DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance.

Journal of chemical information and modeling·2024
Same author

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors.

Journal of chemical information and modeling·2024

相关实验视频

Updated: Jun 12, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K

莫特拉:多目标 de novo 分子生成使用蒙特卡洛树搜索.

Takamasa Suzuki1, Dian Ma1, Nobuaki Yasuo2

  • 1Department of Computer Science, Tokyo Institute of Technology, Yokohama, Kanagawa 226-8501Japan.

Journal of chemical information and modeling
|September 25, 2024
PubMed
概括
此摘要是机器生成的。

这项研究介绍了Mothra,这是一种用于药物发现的深度学习模型,可以同时优化多个化合物标准. 它克服了以前方法的局限性,使高质量的候选药物能够有效地产生.

更多相关视频

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.0K
Using Phylogenetic Analysis to Investigate Eukaryotic Gene Origin
08:57

Using Phylogenetic Analysis to Investigate Eukaryotic Gene Origin

Published on: August 14, 2018

15.8K

相关实验视频

Last Updated: Jun 12, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.0K
Using Phylogenetic Analysis to Investigate Eukaryotic Gene Origin
08:57

Using Phylogenetic Analysis to Investigate Eukaryotic Gene Origin

Published on: August 14, 2018

15.8K

科学领域:

  • 药用化学 医学化学
  • 计算化学计算化学
  • 人工智能在药物发现中的作用

背景情况:

  • 药物发现需要识别具有多种最佳性质的化合物,这是由于广的化学空间而面临的复杂挑战.
  • 现有的多目标优化方法经常使用线性组合,这可以过度简化复杂的关系,并引入权重问题.
  • 药物发现的生成模型需要可扩展的解决方案,有效地处理多个目标.

研究的目的:

  • 开发一个可扩展的多目标分子生成模型,使用深度学习进行药物发现.
  • 克服线性组合方法在分子生成的多目标优化中的局限性.
  • 创建一个整合目标亲和力,药物相似性和毒性的框架,以增强化合物生成.

主要方法:

  • 复杂神经网络 (RNN) 的整合用于分子生成.
  • 应用帕雷托多目标蒙特卡罗树搜索 (MCTS) 来确定最佳搜索方向.
  • 开发增强的评估功能,包括目标蛋白亲和力,药物相似性和毒性.

主要成果:

  • 拟议的模型在产生符合多个标准的化合物方面表现出有效性.
  • 实验结果显示,与现有方法相比,关键评估指标的显著改善.
  • 该模型成功地解决了与线性组合策略相关的限制.

结论:

  • 开发的深度学习模型为药物发现中的多目标优化提供了一种强大而可扩展的方法.
  • 这种方法提高了识别有前途的候选药物的效率和有效性.
  • 摩斯拉模型和相关工具的开源发布促进了该领域更广泛的研究和应用.