Exploring Novel Fentanyl Analogues Using a Graph-Based Transformer Model.
Interdiscip Sci
; 16(3): 712-726, 2024 Sep.
Article
en En
| MEDLINE
| ID: mdl-38683279
ABSTRACT
The structures of fentanyl and its analogues are easy to be modified and few types have been included in database so far, which allow criminals to avoid the supervision of relevant departments. This paper introduces a molecular graph-based transformer model, which is combined with a data augmentation method based on substructure replacement to generate novel fentanyl analogues. 140,000 molecules were generated, and after a set of screening, 36,799 potential fentanyl analogues were finally obtained. We calculated the molecular properties of 36,799 potential fentanyl analogues. The results showed that the model could learn some properties of original fentanyl molecules. We compared the generated molecules from transformer model and data augmentation method based on substructure replacement with those generated by the other two molecular generation models based on deep learning, and found that the model in this paper can generate more novel potential fentanyl analogues. Finally, the findings of the paper indicate that transformer model based on molecular graph helps us explore the structure of potential fentanyl molecules as well as understand distribution of original molecules of fentanyl.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Fentanilo
Idioma:
En
Revista:
Interdiscip Sci
Asunto de la revista:
BIOLOGIA
Año:
2024
Tipo del documento:
Article
País de afiliación:
China
Pais de publicación:
Alemania