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相关概念视频

Reinforcement01:23

Reinforcement

274
Positive and negative reinforcement are key concepts in operant conditioning, a learning process where the consequences of a behavior affect the likelihood of that behavior being repeated.
Positive reinforcement occurs when a behavior is followed by the presentation of a rewarding stimulus, increasing the frequency of that behavior. For example:
274
Associative Learning01:27

Associative Learning

439
Associative learning is a fundamental concept in behavioral psychology, wherein a connection is established between two stimuli or events, leading to a learned response. This process is critical in understanding how behaviors are acquired and modified. Conditioning, the mechanism through which associations are formed, can be divided into two main types: classical conditioning and operant conditioning, each elucidating different aspects of associative learning.
Classical conditioning, also known...
439
Reinforcement Schedules01:24

Reinforcement Schedules

203
Positive reinforcement is a powerful method for teaching new behaviors to both animals and humans. B.F. Skinner demonstrated this with his experiments using rats in a Skinner box. When a rat pressed a lever, it received a food pellet. This immediate reward encouraged the rat to repeat the behavior. This method, where a reward follows every instance of the behavior, is known as continuous reinforcement. It is highly effective for establishing new behaviors quickly.
Once a behavior is learned,...
203
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

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Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
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Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

2.0K
The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
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相关实验视频

Updated: Jul 17, 2025

Operation of the Collaborative Composite Manufacturing CCM System
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基于3D的生成性PROTAC链接器设计与强化学习.

Baiqing Li1, Ting Ran1, Hongming Chen1

  • 1Guangzhou Laboratory, Guangzhou 510005, Guangdong Province, China.

Briefings in bioinformatics
|September 6, 2023
PubMed
概括
此摘要是机器生成的。

针对蛋白质溶解的嵌合体 (PROTACs) 提供有针对性的蛋白质降解. 一个新的3D生成模型,PROTAC-INVENT,设计了PROTAC连接器,用于改进药物发现.

关键词:
PROTAC链接器设计设计生成型模型的生成型模型.强化学习是一种强化学习.

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科学领域:

  • 药用化学 医学化学
  • 计算化学计算化学
  • 药物发现 药物发现 药物发现

背景情况:

  • 针对蛋白质溶解的嵌合体 (PROTACs) 利用无素-蛋白质酶系统进行选择性蛋白质降解.
  • 在PROTAC中,有对感兴趣的蛋白质 (POI) 的核弹头和由链接器连接的E3-酶连接体.
  • 理性链接器设计是复杂的,往往缺乏3D结构信息.

研究的目的:

  • 介绍PROTAC-INVENT,这是一个用于PROTAC链接器设计的新型3D生成模型.
  • 为了生成具有假定3D结合形状的PROTAC结构.
  • 通过先进的计算方法提高 PROTAC 开发的效率.

主要方法:

  • 开发PROTAC-INVENT,这是一个PROTACs的3D生成模型.
  • 与强化学习 (RL) 进行联合培训,以优化2D和3D属性.
  • 为 PROTACs,标蛋白和 E3 连接酶生成 SMILES 和 3D 构造.

主要成果:

  • PROTAC-INVENT成功地产生了 PROTAC SMILES 和相应的 3D 结合形状.
  • 该模型证明了在创建合理的3D PROTAC结构时的实用性.
  • 3D 形态生成工作流作为一个高效的 PROTAC 对接协议.

结论:

  • PROTAC-INVENT为合理的 PROTAC 链接器设计提供了一种新的方法.
  • 该模型有助于生成3D PROTAC形状,帮助药物发现.
  • 开发的工作流程提高了PROTAC对接和设计效率.