ArticleFrontiers in pharmacology2026
MolecureAI: an agentic AI platform for autonomous drug discovery.
Article in Frontiers in pharmacology, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Accelerating the identification of viable drug candidates across therapeutic areas demands autonomous systems for molecular generation that enforce chemical correctness by structural invariants rather than model capability. We present MolecureAI, an autonomous AI agent architecture for closed-loop drug discovery with cost-ordered cascade evaluation that addresses four capability gaps unresolved across the field: autonomous design strategy selection, persistent cross-campaign structural memory, in-loop ADMET safety gating, and literature-scale evidence integration into the generative loop. A cost-ordered cascade concentrates full structure-based evaluation on a small pre-filtered survivor set, achieving a
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