GLYBATOMAQ: A Proof-of-Concept Quantum-Geometric Rank-Audit Framework for GLIPR1 Screening Using Operator Kernels, DFT-Proxy/QMC-Style Proxy Refinement, and MQWalk Topology-Consistency Auditing

Abstract

Background: Post-docking prioritization is vulnerable to near ties, protocol dependence, and overinterpretation of heterogeneous scores. Methods: We developed GLYBATOMAQ as a methodological proof-of-concept rank-audit framework for GLIPR1-focused virtual screening. A normalized positive semidefinite operator construction defines ligand-pocket geometry; robust scaling harmonizes heterogeneous inputs; a DFT-proxy electronic-descriptor branch, a QMC-style proxy uncertainty branch, and MQWalk graph propagation contribute distinct, reliability-gated evidence to rank fusion. Results: In the HSX demonstration, HSX-cons2 remained first after reliability-aware fusion, whereas HSX-cons3 moved from rank 4 to rank 3 and HSX-cons4 moved from rank 3 to rank 4, demonstrating explicit near-tie auditing. The numerical demonstration uses transformed supplementary values and proxy or imputed branch inputs; no first-principles DFT calculation, QMC simulation, prospective experiment, or independent external benchmark was performed. Accordingly, the reported quantities characterize workflow behavior and rank movement rather than binding affinity or quantum-chemical energy. Conclusion: GLYBATOMAQ provides a formally specified and auditable decision architecture in which rank movement, proxy electronic support, uncertainty penalties, topology support, and diagnostic flags are explicit. Independent benchmark validation together with release of executable code and complete machine-readable data is required before predictive-performance or confirmatory claims.