Artificial Intelligence (AI) In Drug Discovery
Abstract
Drug discovery is a complex, time-consuming, and costly process, traditionally requiring over a decade and billions of dollars to bring a new drug to market. Recent advances in artificial intelligence (AI), particularly machine learning (ML) and deep learning (DL), have transformed multiple stages of the drug discovery pipeline. AI-driven approaches enable faster target identification, improved hit-to-lead optimization, accurate prediction of molecular properties, and more efficient clinical trial design. This review summarizes the core AI methodologies used in drug discovery, highlights key applications across the pipeline, discusses current challenges, and outlines future directions for AI-enabled pharmaceutical research..
Fields of Study & Subjects
Computational Drug Discovery Methods
Machine Learning in Materials Science
Artificial Intelligence in Healthcare and Education
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 13 February 2026
- Language
- EN