Computer-Aided Drug Discovery Methods: A Brief Introduction

Drug Discovery

Author(s): Manos C. Vlasiou * .

Pp: 1-16 (16)

DOI: 10.2174/9789815305036124010002

* (Excluding Mailing and Handling)

Abstract

Drug discovery is a complex process involving target identification, lead generation, and clinical development. Recent breakthroughs in genomics and AI-driven approaches have expedited target identification. Rational drug design and advanced chemistry techniques have improved lead compound optimization—preclinical testing benefits from organ-on-a-chip systems and 3D cell culture models. Clinical development is enhanced by personalized medicine and innovative trial designs. Across all stages, big data, machine learning, and AI play pivotal roles in data analysis and candidate selection. Collaboration between academia, industry, and regulators fosters a more efficient drug development ecosystem. These advancements offer promising prospects for tackling challenging diseases and enhancing global healthcare.


Keywords: Computer-aided drug discovery, Drug discovery methods, Druglikeness, Solubility, Target identification.

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