bioRxiv / medRxiv
open access
LLMsFold: Integrating Large Language Models and Biophysical Simulations for De Novo Drug Design
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
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