Artificial intelligence in drug discovery has garnered increasing attention over the last ten years. Despite the development and application of various AI methods, their clinically relevant impact has been limited. The primary goal of drug discovery is to deliver safer and more effective medicines to patients faster, a goal that AI has not yet significantly advanced.
Several factors contribute to the limited clinical impact of AI in drug discovery. These include an insufficient focus on clinical translation during model development, difficulties in applying AI algorithms to conditional life science data, and inadequate problem definitions leading to underspecified computational models for real-world use cases. A 'technology push' rather than 'science pull' approach, along with the time required to operationalize technical capabilities, are also likely contributing factors.
To enhance the translational relevance of AI in drug discovery, recommendations include a shift in benchmarking studies. Instead of solely focusing on model validation, these studies should prioritize evaluating AI tools based on their ability to improve decision-making processes in drug discovery. This change aims to better align AI development with practical clinical outcomes.
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A review of AI in drug discovery indicates that despite significant interest and method development, evidence of clinically relevant impact remains limited. The analysis suggests reasons for this include insufficient focus on clinical translation, difficulties with life science data, and underspecified problem definitions. The review recommends shifting benchmarking studies to focus on improving decision-making rather than just model validation.