Andrzej Kloczkowski

AI Accelerated Chemical Screening Integrates ChemBERTa to Identify Repositionable CASP4 Inhibitors via MD Simulations and MM/PBSA Analysis

Abstract This study employed an integrated ligand-based virtual screening pipeline to identify potential CASP4 inhibitors from the DrugBank database, leveraging docking-score prioritization, SMILES-derived ChemBERTa embeddings, and key physicochemical descriptors. Building on thi...