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Author

A. Tropsha

2 papers indexed here

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Preprint Aug 2026

A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization

Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints. We present SABLE (Synthetically-accessible Agentic Bayesian Ligand Exploration), an open-source framework that employs natural-language orchestrat...

Kelvin Idanwekhai, Enes Kelestemur, Benjamin Strickland et al. · 0 citations
Open access Aug 2026

Every Cure Knowledge Graph: A Unified Biomedical Knowledge Graph for Drug Repurposing

Identifying causal connections between existing drugs and mechanistic profiles of diseases is a foundational step for effective drug repurposing. Although knowledge graphs (KGs) are highly suited for consolidating biomedical databases and tracking these connections, a single biomedical KG is constrained by its ingestio...

Piotr Kaniewski, E. K. Carter, Daniel J. Rhodes et al. · 0 citations

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