相关实验视频

Updated: Jun 12, 2025

A Universal Protocol for Large-scale gRNA Library Production from any DNA Source

A Universal Protocol for Large-scale gRNA Library Production from any DNA Source

Published on: December 6, 2017

GPCRSPACE:一个新的GPCR真实扩展图书馆,基于大型语言模型架构和正样机器学习策略

Shiming Chen¹, Feisheng Zhong¹

¹Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, School of Pharmacy, Fujian Medical University, Fuzhou 350122, China.

Journal of medicinal chemistry

|September 17, 2024

概括

一个新的AI模型,GPCR LLM,通过学习G蛋白结合受体 (GPCR) 调节器的化学空间来加速药物发现. 由此产生的GPCRSPACE库为开发新型GPCR疗法提供了更好的合成性和多样性.

科学领域:

药用化学医学化学
计算机化药物发现技术
药理学药理学是指药理学的学科.

背景情况:

G蛋白结合受体 (GPCR) 是关键的药物标,但许多缺乏选择性调节器.
开发新的GPCR疗法是必不可少的,因为它们在许多生理过程中的作用.

研究的目的:

介绍GPCRSPACE,一个用于GPCR药物发现的新型化学库.
利用新的G蛋白结合受体大语言模型 (GPCR LLM) 架构来加强化合物选.

主要方法:

使用积极样本机器学习策略开发了GPCR LLM,避免了负样本构建.
在GPCR LLM的基础上构建了GPCRSPACE化学库.
评估了GPCRSPACE的合成性,结构多样性和与GPCR相似性.

主要成果:

GPCR LLM加速了潜在的GPCR交互化合物的识别和选.
与现有的数据集相比,GPCRSPACE显示出更高的合成能力,结构多样性和GPCR相似性.
只有阳性样本的方法可以减少假阴性和标签时间.

结论:

GPCRSPACE是推动GPCR药物发现的宝贵资源.
GPCR LLM 架构为探索 GPCR 化学空间提供了一种高效的方法.
这项工作解决了对低目标GPCR选择性调节器的需求.

更多相关视频

gP2S, an Information Management System for CryoEM Experiments

gP2S, an Information Management System for CryoEM Experiments

Published on: June 10, 2021

Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness

Augmenting Large Language Models via Vector Embeddings to Improve Domain-Specific Responsiveness

Published on: December 6, 2024

相关概念视频

G Protein-coupled Receptors

G Protein-coupled Receptors

G Protein-Coupled Receptors or GPCRs are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to sensory stimuli such as light, odors, hormones, cytokines, or neurotransmitters.
GPCRs are also called heptahelical, 7TM, or serpentine receptors, and consist of seven (H1-H7) transmembrane alpha-helices that span the bilayer to form a cylindrical core. The transmembrane helices are connected by three extracellular loops and three...

Transducer Mechanism: G Protein–Coupled Receptors

Transducer Mechanism: G Protein–Coupled Receptors

G Protein–Coupled Receptors (GPCRs) are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to various stimuli. GPCRs regulate critical physiological pathways and are excellent drug targets for treating diseases such as diabetes, cancer, obesity, depression, or Alzheimer's. Nearly 35% of approved drugs implement their therapeutic effects by selectively interacting with specific GPCRs.
GPCRs are also called heptahelical,...