Artificial intelligence makes a splash in small-molecule drug discovery


In the past five years, interest in applying artificial intelligence (AI) approaches in drug research and development (R&D) has surged. Driven by the expectation of accelerated timelines, reduced costs and the potential to reveal hidden insights from vast datasets, more than 150 companies with a focus on AI have raised funding in this period, based on an analysis of the field by Back Bay Life Science Advisors (Figure 1a). And the number of financings and average amount raised soared in 2021. At the forefront of this field are companies harnessing AI approaches such as machine learning (ML) in small-molecule drug discovery, which account for the majority of financings backed by venture capital (VC) in recent years (Figure 1b), as well as some initial public offerings (IPOs) for pioneers in the area (Table 1). Such companies have also attracted large pharma companies to establish multiple high-value partnerships (Table 2), and the first AI-based small-molecule drug candidates are now in clinical trials (Nat.

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