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Can AI Discover New Drugs? A High-Level Overview

1Why Drug Discovery Is Hard, and Where AI Fits2How AI Learns From Molecules and Proteins3Finding and Validating a Biological Target4Designing Molecules: Generative AI and Virtual Screening5From Hit to Lead: Optimizing Properties With AI6What AI Still Cannot Do7Judging the Claims: Real Successes, Failures, and Open Questions
What AI Still Cannot Do

When No One Can Inspect the Reasoning

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The three audiences are not the same complaint repeated three times. The chemist's problem is practical: a score with no attribution gives nothing to act on. The regulator's problem is procedural: a claim that cannot be inspected cannot be admitted into a decision that carries consequences. The clinician's problem is ethical: the output affects a person, so the basis has to be defensible. And the tension is real — the models that predict best are often the ones that explain least. That is not a problem waiting for a clever fix; it is a trade-off that gets managed case by case, depending on what the prediction is for.
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Who needs the reasoning, and why

Chemist

  • Needs to know which feature to change next
  • A bare score ranks but does not guide design

Reviewer or regulator

  • Needs a basis that can be checked and challenged
  • An unexplainable input is hard to admit into a consequential decision

Clinician or patient

  • Needs to know why this compound, for this person
  • Opacity that is inconvenient in research becomes an obstacle to care

Interpretability and accuracy often pull against each other. A simpler model that can be explained may predict less well; a more accurate model may be opaque. There is no universal right answer — the acceptable balance depends on what the prediction will be used for.

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