Search research articles

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 Journal Methods Collections JoVE Encyclopedia of Experiments 存档

教育

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual 教师资源中心教师网站

使用条款与条件

相关概念视频

IR Frequency Region: Fingerprint Region

IR Frequency Region: Fingerprint Region

IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...

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

Decoding Prolonged Residence Time of 5-HT<sub>2A</sub> Receptor Antagonists: Insights from Ritanserin Derivatives.

Journal of chemical information and modeling·2026

Same author

In silico assessment of neuromuscular blocking agents and fluoroquinolones as ligands of the Mas-related G protein-coupled receptor X2.

Pharmacological reports : PR·2025

Same author

Qsarna: An Online Tool for Smart Chemical Space Navigation in Drug Design.

Journal of chemical information and modeling·2025

Same author

Residence time in drug discovery: current insights and future perspectives.

Pharmacological reports : PR·2025

Same author

Novel Tripeptides as Tyrosinase Inhibitors: In Silico and In Vitro Approaches.

International journal of molecular sciences·2025

Same author

The Importance of Stereochemistry in 5-HT<sub>7</sub>R Modulation─A Case Study of Hydantoin Derivatives.

ACS chemical neuroscience·2024

Search research articles

相关实验视频

Updated: Dec 22, 2025

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications

Published on: December 15, 2023

PROFIS:通过探测连续的指纹空间与反复的神经网络来设计针对目标的图书馆.

Hubert Rybka^1,2, Tomasz Danel², Sabina Podlewska³

¹Doctoral School of Exact and Natural Sciences, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków, Poland.

Journal of chemical information and modeling

|April 28, 2025

概括

这项研究介绍了PROFIS,这是设计新药化合物的生成模型. PROFIS使用循环神经网络和贝叶斯优化来创建针对目标的化合物库,帮助药物发现.

更多相关视频

Deep Neural Networks for Image-Based Dietary Assessment

Deep Neural Networks for Image-Based Dietary Assessment

Published on: March 13, 2021

Fully Automated Leg Tracking in Freely Moving Insects using Feature Learning Leg Segmentation and Tracking FLLIT

Fully Automated Leg Tracking in Freely Moving Insects using Feature Learning Leg Segmentation and Tracking FLLIT

Published on: April 23, 2020

相关实验视频

Last Updated: Dec 22, 2025

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications

Author Spotlight: Enhancement of Salient Object Detection for Smart Grid Applications

Published on: December 15, 2023

Deep Neural Networks for Image-Based Dietary Assessment

Deep Neural Networks for Image-Based Dietary Assessment

Published on: March 13, 2021

Fully Automated Leg Tracking in Freely Moving Insects using Feature Learning Leg Segmentation and Tracking FLLIT

Fully Automated Leg Tracking in Freely Moving Insects using Feature Learning Leg Segmentation and Tracking FLLIT

Published on: April 23, 2020

科学领域:

计算化学是一种计算化学.
药物发现药物发现
医学中的人工智能

背景情况:

开发新的,有效的候选药物是制药研究中的一个关键挑战.
现有的生成复合库的方法可能缺乏结构性新性或目标特异性.

研究的目的:

引入PROFIS,这是一个用于设计结构新和以目标为中心的复合库的新型生成模型.
为了证明该模型在识别特定药物标的潜在新型配体方面的能力.
为了展示PROFIS在跳跃支架中的应用,以探索新的化学空间.

主要方法:

使用一个训练有素的重复神经网络来解码分子指纹成微笑字符串.
使用经过指纹嵌入训练的生物活动预测器来识别高活动子空间.
应用贝叶斯优化算法来搜索最佳隐性表示.

主要成果:

PROFIS成功地生成了结构新和针对目标的复合库.
该模型在脚手架跳跃方面表现出有效性,使得在已探索的化学空间之外设计连接体成为可能.
对多巴胺D2受体配体的应用展示了该协议在药物发现方面的潜力.

结论:

PROFIS提供了一种多功能和有效的方法,用于为任何生物目标生成多样化的化合物库.
该模型探索新化学空间的能力加速了潜在药物候选者的识别.
在GitHub上共享的脚本确保了PROFIS协议的广泛适用性和采用.