# Strategic Key Performance Indicators for AI in Lead Optimization

## TL;DR

This paper argues for using strategic KPIs instead of technical metrics to measure AI's impact in pharmaceutical R&D, especially in lead optimization.

## Contribution

The paper introduces a new framework of impact-oriented KPIs for assessing AI's strategic value in drug discovery.

## Key findings

- Traditional technical metrics like predictive accuracy are insufficient for measuring AI's strategic impact in drug discovery.
- A new framework of KPIs is needed to evaluate how AI tools influence decision-making and top-line outcomes.
- The shift from expert-driven CADD to AI requires rethinking performance measurement to drive adoption and innovation.

## Abstract

With increasing cost and failure rates in the pharmaceutical R&D process not fundamentally improving over the last decade, pressure remains high to increase the probability of success to improve the effectiveness of pharmaceutical R&D. The broad introduction of AI into the R&D landscape over the last years holds the promise to lift pharmaceutical R&D out of its productivity problem, as preliminary analyses suggest that “AI‐native” companies may be outpacing traditional peers. However, harnessing this potential requires moving beyond measuring technical model performance (e.g., predictive accuracy) to measuring strategic impact. In this perspective, members of the EFMC2 community—focused on advancing the collaboration between computational and medicinal chemists—discuss the challenges of applying key performance indicators (KPIs) in the idiosyncratic environment of drug discovery. We argue that the shift from expert‐driven computer‐aided drug design (CADD) to semiautonomous AI necessitates a new framework of impact‐oriented KPIs. We provide recommendations for designing these strategic indicators to drive adoption, foster innovation, and objectively assess whether digital tools are delivering top‐line impact.

As AI becomes an integral assistant in lead optimization, measuring its true value requires a shift from technical metrics to strategic key performance indicators (KPIs). This perspective from the EFMC2 initiative recommends specific, impact‐oriented KPIs to objectively assess how digital tools enhance decision‐making and impact top‐line results.© 2026 WILEY‐VCH GmbH