Data-centric challenges with the application and adoption of artificial intelligence for drug discovery

Artificial intelligence (AI) is exhibiting tremendous potential to reduce the massive costs and long timescales of drug discovery. There are however important challenges currently limiting the impact and scope of AI models.

In this perspective, the authors discuss a range of data issues (bias, inconsistency, skewness, irrelevance, small size, high dimensionality), how they challenge AI models, and which issue-specific mitigations have been effective. Next, they point out the challenges faced by uncertainty quantification techniques aimed at enhancing and trusting the predictions from these AI models. They also discuss how conceptual errors, unrealistic benchmarks and performance misestimation can confound the evaluation of models and thus their development. Lastly, the authors explain how human bias, whether from AI experts or drug discovery experts, constitutes another challenge that can be alleviated by gaining more prospective experience.

AI models are often developed to excel on retrospective benchmarks unlikely to anticipate their prospective performance. As a result, only a few of these models are ever reported to have prospective value (e.g. by discovering potent and innovative drug leads for a therapeutic target). The authors have discussed what can go wrong in practice with AI for drug discovery. The authors hope that this will help inform the decisions of editors, funders investors, and researchers working in this area.