Large language models for drug discovery and development
#MMPMID41142906
Zheng Y
; Koh HY
; Ju J
; Yang M
; May LT
; Webb GI
; Li L
; Pan S
; Church G
Patterns (N Y)
2025[Oct]; 6
(10
): 101346
PMID41142906
show ga
The integration of large language models (LLMs) into the drug discovery and
development field marks a significant paradigm shift, offering novel
methodologies for understanding disease mechanisms, facilitating de novo drug
discovery, and optimizing clinical trial processes. This review highlights the
expanding role of LLMs in revolutionizing various stages of the drug development
pipeline. We investigate how these advanced computational models can uncover
target-disease linkage, interpret complex biomedical data, enhance drug molecule
design, predict drug efficacy and safety profiles, and facilitate clinical trial
processes. In this paper, we aim to provide a comprehensive overview for
researchers and practitioners in computational biology, pharmacology, and
AI4Science by offering insights into the potential transformative impact of LLMs
on drug discovery and development.