https://www.nature.com/articles/s41467-026-77324-3
Designing new medicines requires balancing multiple competing objectives, including biological activity, pharmacokinetics and safety. As generative chemistry expands our ability to explore chemical space, the choice of how objectives are defined, combined and evaluated becomes increasingly important. In this Perspective, we discuss the role of multi-objective optimization in molecular generation, highlighting practical considerations, methodological challenges and emerging opportunities for translating these approaches into effective drug discovery tools.
📕 Nature Communications (IF=18.1)
