2nd Edition of Pharma R&D and Drug Discovery World Conference 2026

Abstract

Heat Shock Protein 70 (HSP70) has emerged as a pivotal molecular chaperone implicated in cancer, neurodegenerative disorders, and infectious diseases, making it an attractive yet challenging therapeutic target. Despite its central role in proteostasis, drug discovery efforts against HSP70 have been hindered by structural complexity, dynamic conformational states, and context-dependent biological functions. Recent advances in Artificial Intelligence (AI) and computational drug design now offer transformative possibilities in overcoming these barriers. AI driven molecular docking, deep learning- based binding affinity prediction, and generative chemistry platforms enable the identification of novel HSP70 modulators with higher precision and efficiency. Integration of machine learning with pharmacokinetic/pharmacodynamics (PK/PD) modelling further accelerates candidate optimization, while systems pharmacology approaches provide insights into pathway-level interactions and off target liabilities. This synergy between AI and molecular chaperone biology paves the way for rational, accelerated, and cost- effective drug discovery. The present work highlights emerging strategies in AI assisted HSP70 targeting, providing a roadmap for next-generation therapeutics in oncology and neurodegeneration.
Keywords: HSP70, Artificial Intelligence, drug discovery, molecular docking, pharmacocybernetics, cancer, neurodegeneration