AMPred-CNN: Ames mutagenicity prediction model based on convolutional neural networks.
Comput Biol Med
; 176: 108560, 2024 Jun.
Article
en En
| MEDLINE
| ID: mdl-38754218
ABSTRACT
Mutagenicity assessment plays a pivotal role in the safety evaluation of chemicals, pharmaceuticals, and environmental compounds. In recent years, the development of robust computational models for predicting chemical mutagenicity has gained significant attention, driven by the need for efficient and cost-effective toxicity assessments. In this paper, we proposed AMPred-CNN, an innovative Ames mutagenicity prediction model based on Convolutional Neural Networks (CNNs), uniquely employing molecular structures as images to leverage CNNs' powerful feature extraction capabilities. The study employs the widely used benchmark mutagenicity dataset from Hansen et al. for model development and evaluation. Comparative analyses with traditional ML models on different molecular features reveal substantial performance enhancements. AMPred-CNN outshines these models, demonstrating superior accuracy, AUC, F1 score, MCC, sensitivity, and specificity on the test set. Notably, AMPred-CNN is further benchmarked against seven recent ML and DL models, consistently showcasing superior performance with an impressive AUC of 0.954. Our study highlights the effectiveness of CNNs in advancing mutagenicity prediction, paving the way for broader applications in toxicology and drug development.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Redes Neurales de la Computación
/
Pruebas de Mutagenicidad
/
Mutágenos
Idioma:
En
Revista:
Comput Biol Med
Año:
2024
Tipo del documento:
Article
Pais de publicación:
Estados Unidos