This record contains the public reproducibility package supporting the manuscript entitled “State-Space Compression Enables Desktop-Scale Hit Discovery for Intrinsically Disordered α-Synuclein.” The package includes the submitted manuscript and Supplementary Information, source data underlying the reported figures and tables, calibration and benchmarking results, redacted computational outputs, public configuration files, orchestration and figure-generation scripts, run summaries, hardware information, and documentation describing the analysis workflow. The study presents the ISTP-DPISO DrugEngine, which combines Local Information Criticality Principle (LICP)-based state-space compression with a Discrete Phase-Interference Search Operator (DPISO) for large-scale virtual screening. In the reported production run, an approximately 846 million-molecule ZINC mirror was reduced to a 10 million-molecule active set before detailed scoring. Three commercially available, engine-prioritized α-synuclein candidates were prospectively tested by thioflavin-T assay, and all three showed anti-aggregation activity, with EGCG included as the positive control. To protect pending intellectual property, the proprietary LICP/DPISO kernels, internal weighting functions, phase-accumulation and pruning schedules, de novo generation engine, undisclosed novel hit structures, names, SMILES, and executable binaries are not included in this public record. The public package is intended to support inspection of the reported results without disclosing proprietary implementation details. A proprietary black-box executable may be made available to journal editors and peer reviewers under an appropriate confidential evaluation agreement. Commercially available validation compounds are fully disclosed in the manuscript and Supplementary Information. Novel screening-hit identities remain withheld pending patent protection. Version: v1.1 public release.
Kim et al. (Sun,) studied this question.