Designing Pharmaceuticals Through Ligand-Centric Approaches
Spoorthi R Kulkarni, Vidya Niranjan, Shradha Anand Mulimani, Deeksha Umesh Rao · 2025
The chapter explores the integration of fragment-based drug design (FBDD) and diffusion-based models, exemplified by ProteinReDiff, in advancing ligand-centric approaches to drug discovery. FBDD provides a strategic framework for identifying potential drug candidates, while ProteinReDiff streamlines the redesign process through innovative computational techniques. The chapter discusses the effectiveness of both methodologies in optimizing ligand binding affinity and enhancing drug efficacy, as evidenced by experimental validations. It highlights the paradigm shift brought about by diffusion-based models like ProteinReDiff, which depart from traditional reliance on structural data, making the redesign process more accessible and efficient. The abstract emphasizes the promise of FBDD and diffusion-based models in accelerating therapeutic development and driving innovation in biomedical research, with a focus on transparency and credibility in scientific endeavors.