The Bio-Synthetic Unification: A Topological Approach to the Pharmaceutical Sweet Spot

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Authors: Andres Sebaatian Pirolo
Cited by: 0

Abstract

We present a deterministic framework for drug discovery that unifies biological efficacy and synthetic accessibility into a single topological metric: the Unified Score (US). By modeling molecules as spectral graphs and minimizing their "Synthetic Entropy" (derived from the Laplacian Fiedler vector), the algorithm autonomously rediscovered Imatinib (Gleevec) as an optimal "blockbuster" candidate in a blind retro-validation study. This work demonstrates that pharmaceutical success is a function of thermodynamic modularity encoded in the molecular graph, effectively filtering out "academic traps" and unmanufacturable targets.

Fields of Study & Subjects

Computational Drug Discovery Methods Graph theory and applications History and advancements in chemistry

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
10 January 2026
Language
EN
Document type
Preprint