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相关概念视频

Molecular Models02:00

Molecular Models

43.6K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.6K
Language01:16

Language

898
Language is a unique communication system that uses words and systematic rules to organize and transmit information. Unlike other forms of communication, which may involve postures, movements, odors, or vocalizations, language relies on symbols and grammar. This makes human communication distinct from that of other species, who also communicate but do not use language in the same way humans do.
Corballis and Suddendorf (2007) and Tomasello and Rakoczy (2003) highlight the role of language in...
898
Components of Language01:24

Components of Language

796
Language, whether spoken, signed, or written, consists of specific components: lexicon and grammar. The lexicon is the vocabulary of a language, comprising its words. Grammar is the set of rules used to convey meaning through the lexicon. For example, English grammar adds “-ed” to most verbs to indicate past tense. Words are formed by combining phonemes, which are the basic sound units of a language. Different languages have different sets of phonemes (e.g., “ah” vs.
796
Language Development01:22

Language Development

877
Children master language quickly and with relative ease, supported by both biological predisposition and reinforcement. B. F. Skinner (1957) proposed that language is learned through reinforcement, while Noam Chomsky (1965) argued that language acquisition mechanisms are biologically determined.
The critical period for language acquisition suggests that the ability to acquire language is at its peak early in life. As people age, this proficiency decreases. Language development begins very...
877
Language and Cognition01:27

Language and Cognition

741
Language serves as a bridge between ideas and communication, influencing how individuals perceive and interact with the world. Psychologists have long debated whether language shapes thought or vice versa. This discussion gained grip with Edward Sapir and Benjamin Lee Whorf in the 1940s, who proposed that language determines thought, a concept known as linguistic determinism. They suggested that the vocabulary and structure of a language influence how its speakers think and perceive reality.
741
Virtual Work01:20

Virtual Work

1.4K
The principle of virtual work states that if a body is in static and dynamic equilibrium, then the sum of all the virtual work done by all external forces and couple moments for any given virtual displacement must be zero.
In static equilibrium, a body can experience an imaginary or virtual movement, such as displacement or rotation. The virtual work done by a force is equal to the dot product of force and virtual displacement in the direction of the force. When it comes to virtually rotating a...
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CoDrug:通过多模式语言模型的文本驱动的分子虚拟选和多属性优化框架.

Rui Gu1, Yingxu Liu1, Bingxing Zhu1

  • 1School of Science, China Pharmaceutical University, Nanjing 210009, China.

Journal of chemical information and modeling
|January 22, 2026
PubMed
概括
此摘要是机器生成的。

CoDrug 是一种新的AI框架,用于药物发现,使用文本和分子结构. 它加速了虚拟选和分子优化,特别是当3D数据有限时.

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科学领域:

  • 计算化学是一种计算化学.
  • 人工智能在药物发现中的作用
  • 生物信息学是一种生物信息学.

背景情况:

  • 传统的分子查在计算上昂贵,并且依赖于完整的3D蛋白质结构.
  • 缺乏可靠的3D结构阻碍了药物设计.
  • 现有的方法在速度和可访问性方面面临限制.

研究的目的:

  • 推出CoDrug,这是一个用于人工智能辅助药物发现的多式融合框架.
  • 通过整合文本和结构数据来克服传统方法的局限性.
  • 为了实现文本驱动的虚拟选和分子优化.

主要方法:

  • CoDrug使用多式联接技术,将文本数据 (SciBERT,ChemFormer) 和结构数据 (ESM,ChemFormer) 结合起来.
  • 对比式学习将文本和结构嵌入在一个共享的潜在空间中对齐.
  • 两个融合策略:文本-蛋白质序列和文本-化合物结构.

主要成果:

  • 与最先进的基线相比,CoDrug 实现了与竞争力相匹配或更高的性能.
  • 该框架在零射击设置和3D结构数据不完整的情况下表现出色.
  • 表现出强大的概括性和表现表现力.

结论:

  • CoDrug 为早期药物发现提供了一个可扩展和灵活的范式.
  • 自然语言界面降低了化学家的技术障碍.
  • 加快了语言驱动假设与结构导向分子设计的整合.