BioinformaticsbioRxivPreprint
LLMsFold: Integrating Large Language Models and Biophysical Simulations for De Novo Drug Design
Wageesha Widuranga, Davide Rigoni, Fabio Bove…·Cristian Taccioli
LLMsFold designs and validates new small molecules targeting pathogenic proteins using LLMs and biophysical simulations, showing strong in silico binding and drug-like profiles.
DOI 10.64898/2026.03.02.709055