提示SMILES:在化学语言模型中提示脚手架装饰和碎片链接
Morgan Thomas1, Mazen Ahmad2, Gary Tresadern2
1Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C Dr. Aguiader 88, 08003, Barcelona, Spain. morganthomas263@gmail.com.
Journal of cheminformatics
|July 4, 2024
概括
本研究引入了一种使用基于SMILES的模型进行受约束分子生成的新方法. 它可以在不需要再培训的情况下进行脚手架装饰和碎片连接,增强药物设计应用.
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
背景情况:
- 基于SMILES的生成模型对于新的药物设计是有效的.
- 脚手架的装饰和碎片的连接需要专门的模型,往往需要重新培训.
研究的目的:
- 通过使用预先训练的SMILES模型,提出制约分子生成的方法.
- 适应生成模型用于脚手架装饰和碎片连接,而无需再培训.
主要方法:
- 使用SMILES提示以限制生成仅用解码器模型.
- 整合强化学习以实现目标驱动的分子优化.
- 开发一个Python包,用于可访问的模型采样.
主要成果:
- 提出的方法成功地适应了预先训练的模型用于脚手架装饰和碎片连接.
- 性能与现有的直角方法相提并论或优于它们.
- 不需要自定义语法或数据集,减少了开发时间.
结论:
- 这种方法扩大了基于SMILES的生成模型的实用性,超出了新的设计范围.
- 该方法为特定的药物设计任务提供了灵活和高效的替代方案.
- 提供了一个可访问的Python包,以促进采用.
相关概念视频
Molecular Models
38.2K
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.
38.2K
Diels–Alder Reaction Forming Bridged Bicyclic Products: Stereochemistry
4.6K
Diels–Alder reactions between cyclic dienes locked in an s-cis configuration and dienophiles yield bridged bicyclic products.
4.6K
Assembly of Cytoskeletal Filaments
19.2K
Cytoskeletal filaments are polymeric forms of smaller protein subunits. However, individual cytoskeletal filaments may easily disassemble or associate with other similar filaments to form rigid structures. Microfilaments, made of actin monomers, rely on actin-binding proteins to form bundles and create networks of individual actin filaments. Microtubules rely on microtubule-associated proteins (MAPs) to form sturdy cylindrical structures. However, the proteins involved in forming complex...
19.2K
Structural Isomerism
19.2K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
19.2K
Assembly of Signaling Complexes
5.7K
Multiprotein signaling complexes are formed in a dynamic process involving protein-protein interactions at the cytoplasmic domain of transmembrane receptors or enzymatic and non-enzymatic proteins associated with the receptor. These complexes ensure the activation and propagation of intracellular signals that regulate cell functions.
Interaction domains in cell signaling
Interaction domains recognize exposed features of their binding partners containing post-translationally modified sequences,...
Interaction domains in cell signaling
Interaction domains recognize exposed features of their binding partners containing post-translationally modified sequences,...
5.7K
[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction
10.1K
The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
10.1K


