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