Jove
Visualize
联系我们

相关概念视频

Modern Molecular Taxonomy01:29

Modern Molecular Taxonomy

52
Advancements in molecular biology have revolutionized the identification and characterization of bacteria, with multiple methods leveraging DNA sequencing for enhanced precision. As sequencing technologies improve and costs decline, these approaches are increasingly used in clinical, environmental, and evolutionary studies.Multilocus Sequence Typing (MLST) examines several housekeeping genes, essential chromosomal genes encoding cellular functions, to distinguish strains. Approximately...
52
Drug Discovery: Overview01:26

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
Evolutionary Relationships through Genome Comparisons02:54

Evolutionary Relationships through Genome Comparisons

5.8K
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...
5.8K

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

cclib 2.0: An updated architecture for interoperable computational chemistry.

The Journal of chemical physics·2024
Same author

QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-p<i>K</i><sub>a</sub> Predictions.

Journal of chemical theory and computation·2024
Same author

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences.

Journal of chemical information and modeling·2023
Same author

Conformer Generation for Structure-Based Drug Design: How Many and How Good?

Journal of chemical information and modeling·2023
Same author

Using genetic algorithms to discover novel ground-state triplet conjugated polymers.

Physical chemistry chemical physics : PCCP·2023
Same author

Accurate electromechanical characterization of soft molecular monolayers using piezo force microscopy.

Nanoscale advances·2022
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

相关实验视频

Updated: Jul 17, 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

2.7K

确定在分子发现中使用遗传算法的最佳实践.

Brianna L Greenstein1, Danielle C Elsey1, Geoffrey R Hutchison1

  • 1Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, USA.

The Journal of chemical physics
|September 1, 2023
PubMed
概括

为分子设计优化遗传算法 (GA) 需要调整超参数. 本研究确定了特定的GA设置,以平衡找到最佳分子,保持目标覆盖率和提高搜索速度.

科学领域:

  • 计算化学是一种计算化学.
  • 化学信息学 化学信息学
  • 生物信息学是一种生物信息学.

背景情况:

  • 遗传算法 (GA) 广泛用于反向分子设计,以导航广的化学空间.
  • GAs的性能对超参数选择敏感,这需要对化学搜索应用进行系统的调查.

研究的目的:

  • 研究关键遗传算法超参数对与分子设计相关的性能指标的影响.
  • 为了确定一组最优的超参数用于通用分子设计GA.

主要方法:

  • 系统检查超参数,包括人口规模,精英程度,选择方法,突变率和趋同标准.
  • 基于诸如冠军识别,精英目标覆盖和相对加快等指标的GA性能评估.
  • 采用基于Spearman的等级相关系数的自我终止方法来进行趋同评估.

主要成果:

  • 人口规模为32,50%的精英主义率,三方锦标赛选择和40%的突变率被发现是有效的.
  • 一个自终结标准要求斯皮尔曼等级相关系数至少为0.8连续50代,证明了最佳的趋同.
  • 这些设置在识别优质分子候选人和保持搜索效率之间实现了有利的平衡.

结论:

更多相关视频

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products
11:13

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

Published on: March 12, 2020

11.0K
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

17.1K

相关实验视频

Last Updated: Jul 17, 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

2.7K
Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products
11:13

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

Published on: March 12, 2020

11.0K
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

17.1K
  • 已识别的超参数集为分子设计任务中的遗传算法提供了强大的配置.
  • 这项研究为优化化学太空探索中的GA性能提供了实际指导.
  • 这些发现有助于更高效和有效的计算药物发现和材料科学工作流.