A survey of generative AI for de novo drug design: new frontiers in molecule and protein generation.
Brief Bioinform
; 25(4)2024 May 23.
Article
en En
| MEDLINE
| ID: mdl-39007594
ABSTRACT
Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the creation of novel biological compounds entirely from scratch, representing a promising future direction. Rapid development in the field, combined with the inherent complexity of the drug design process, creates a difficult landscape for new researchers to enter. In this survey, we organize de novo drug design into two overarching themes small molecule and protein generation. Within each theme, we identify a variety of subtasks and applications, highlighting important datasets, benchmarks, and model architectures and comparing the performance of top models. We take a broad approach to AI-driven drug design, allowing for both micro-level comparisons of various methods within each subtask and macro-level observations across different fields. We discuss parallel challenges and approaches between the two applications and highlight future directions for AI-driven de novo drug design as a whole. An organized repository of all covered sources is available at https//github.com/gersteinlab/GenAI4Drug.
Palabras clave
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Inteligencia Artificial
/
Diseño de Fármacos
/
Proteínas
Límite:
Humans
Idioma:
En
Revista:
Brief Bioinform
Asunto de la revista:
BIOLOGIA
/
INFORMATICA MEDICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos