LLMsFold: Integrating Large Language Models and Biophysical Simulations for De Novo Drug Design

Abstract excerpt

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 foundation tools to design and validate new small molecules targeting pathogenic proteins. The pipe...

Topics

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• Biochemical and Structural Characterization
• Computational Drug Discovery Methods
• Monoclonal and Polyclonal Antibodies Research
• RNA and protein synthesis mechanisms
• vaccines and immunoinformatics approaches

Identifiers and source

Literature Corpus work

5c4c9f23-832d-5c9c-91bb-21968f69c751

DOI

10.64898/2026.03.02.709055