2024: The year AI drug discovery and protein structure prediction took center stage—2025 set to amplify growth

The global AI drug discovery market, valued around $1 to $1.7 billion in 2023, will be worth a multiple of that by the decade’s end. Analysts project the sector could be worth $9 billion or more.

2024 Nobel Prize in Chemistry

3D protein structure prediction with AlphaFold2, OpenFold, and ESMFold in NVIDIA’s BioNeMo.

Recipients:

• David Baker
• Demis Hassabis
• John Jumper

Achievement:

Computational protein design and structure prediction

Key Innovations:

• AlphaFold2’s near-experimental accuracy
• RoseTTAFold’s enhanced predictions
• Transformer architecture integration

Impact:

• 200M+ protein structures mapped
• Enhanced drug discovery process
• Advanced vaccine development
• Improved enzyme design

Source: Nobel Committee for Chemistry, 2024

“Heading into 2025 the growth trend of the last four years for pharmaceutical R&D budgets will continue and only gain speed,” said Enes Hosgor, Carnegie Mellon Computer Science PhD; CEO and founder of the clinical AI validation firm Gesund.ai. Hosgor points to a substantive jump in the number of drugs that used AI in its discovery and development submitted to the FDA. There have been more than 500 FDA submissions with AI components from 2016 to 2023.

Potentially more AI focus on fundamental science in 2025

“With an incoming Trump administration expected to stimulate M&A activity and create new ROI and opportunities for consolidation, there will be even more focus on spending in fundamental science in a land grab to control the breakthrough AI technologies of tomorrow,” Hosgor said.

This surge in AI adoption is not uniform across the board. According to data from Elsevier’s abstract and citation database Scopus, clinical Trial AI leads publication volume, representing 66.6% of total papers in the field.

Clinical trial AI especially strong

AI in drug development continues to see strong growth. According to Scopus data, clinical trial AI leads publication volume, representing 72% of projected 2024 papers (7,442 publications), with AI drug discovery at 11% (1,147 publications) and AI protein structure at 17% (1,726 publications). Clinical Trial AI demonstrates the strongest growth trajectory with a 444% increase since 2019 (CAGR 40%), followed by AI drug discovery at 421% (CAGR 39%).

The search terms used to gather the data include the following:

• AI Drug Discovery
  • (artificial AND intelligence OR machine AND learning) AND drug AND discovery
  • deep AND learning AND pharmaceutical
• Clinical Trial AI
  • (AI OR artificial AND intelligence) AND clinical AND trials
  • machine AND learning AND clinical AND research
• AI Protein Structure
  • (AI OR machine AND learning) AND protein AND structure
  • deep AND learning AND protein AND folding

The field of protein structure prediction shows more modest but substantial growth at 208% (CAGR 25%). (Data for 2024 were collected through November 25th (329 days) and annualized using 366 days to account for leap year 2024.)

In 2024, David Baker, Demis Hassabis and John Jumper won the Nobel Prize in Chemistry 2024, for computational protein design and protein structure prediction (see sidebar). 

“2024 underscored the importance of efficiency and reproducibility in R&D, with firms doubling down on AI and automation to address persistent challenges in scalability and compliance,” said Silas Adekunle, CEO and. “Founder of Lumi (AI assistant for laboratory R&D, used by Pfizer, CatSci and others. As budgets begin to prioritize solutions with measurable ROI, technologies which streamline workflows and enhance data integrity are set to thrive in 2025’s competitive landscape.” 

Compound Annual Growth Rate (CAGR) analysis (2019-2024)

All data from Scopus