LLMsFold: Integrating Large Language Models and Biophysical Simulations for De Novo Drug Design
2026-03-04
The discovery of novel small molecules is challenging because of the vastness of chemical space and the complexity of protein-ligand interactions, leading to low success rates and time-consuming workflows. Here, we present LLMsFold, a computational framework that combines Large Language Models (LLMs) and biophysical fo...


