Advancement of Artificial Intelligence Driven De Novo Design Strategies for Accelerated Identification of First in Class Therapeutic Candidates
Keywords:
Artificial Intelligence, De Novo Drug Design, First-in-Class Therapeutics, Generative Models, Drug Discovery, Molecular DockingAbstract
The rapid advancement of artificial intelligence (AI) has revolutionized the field of drug discovery, particularly in de novo design strategies for identifying first-in-class therapeutic candidates. AI-driven approaches, including generative models, reinforcement learning, and molecular docking simulations, have significantly accelerated the process of drug design by predicting novel molecular structures with high therapeutic potential. This paper explores the integration of AI in de novo drug design, highlighting its role in optimizing lead compounds, reducing development timelines, and minimizing costs. We also discuss recent advancements, challenges, and future directions in AI-driven drug discovery, supported by case studies and data from original research papers. The findings underscore the transformative potential of AI in identifying innovative therapeutic candidates and addressing unmet medical needs.
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