Artificial intelligence as a tool in drug discovery and development

Abstract

The rapidly advancing field of artificial intelligence (AI) has garnered substantial attention for its potential application in drug discovery and development. This opinion review critically examined the feasibility and prospects of integrating AI as a transformative tool in the pharmaceutical industry. AI, encompassing machine learning algorithms, deep learning, and data analytics, offers unprecedented opportunities to streamline and enhance various stages of drug development. This opinion review delved into the current landscape of AI-driven approaches, discussing their utilization in target identification, lead optimization, and predictive modeling of pharmacokinetics and toxicity. We aimed to scrutinize the integration of large-scale omics data, electronic health records, and chemical informatics, highlighting the power of AI in uncovering novel therapeutic targets and accelerating drug repurposing strategies. Despite the considerable potential of AI, the review also addressed inherent challenges, including data privacy concerns, interpretability of AI models, and the need for robust validation in real-world clinical settings. Additionally, we explored ethical considerations surrounding AI-driven decision-making in drug development. This opinion review provided a nuanced perspective on the transformative role of AI in drug discovery by discussing the existing literature and emerging trends, presenting critical insights and addressing potential hurdles. In conclusion, this study aimed to stimulate discourse within the scientific community and guide future endeavors to harness the full potential of AI in drug development.

Keywords: AI-driven medicine; Artificial intelligence; Decision-making; Drug development; Drug discovery; Healthcare; Public health.

Figure 1

Identification, screening, and selection of papers to include.

Figure 2

An entire workflow of artificial intelligence applications in drug discovery and development, highlighting the different stages and the corresponding artificial intelligence techniques used. AI: Artificial intelligence; QSAR: Quantitative structure-activity relationship. The figure was generated using brainstorming from OpenAI. (2024). ChatGPT [Large language model]. https://chatgpt.com/c/d95bc2d2-a53a-492d-a78d-6946bc43cef2.