DrugSynthAI: Computational Validation of an AI-Governed Multi-Agent Drug Discovery Platform for Mitochondrial Therapeutics
收藏资源简介：
Data deposit accompanying the capstone manuscript: DrugSynthAI: Computational Validation of an AI-Governed Multi-Agent Drug Discovery Platform for Mitochondrial Therapeutics This dataset contains the integrated data package for the MitoCorex proof-of-concept validation of the DrugSynth AI platform, including target registry (25 mitochondrial targets), docking results with binding energies for priority candidates, novelty assessment data, and candidate molecule summary. The capstone synthesizes all pipeline stages (S00-S10) and cross-references nine companion Zenodo deposits covering pathway mapping, compound library, defect modeling, engine benchmarks, molecule design, in silico validation, platform validation, privileged scaffolds, and ADMET baselines. Patent pending: US Provisional Application 64/018,624, filed March 27, 2026. This deposit contains integrated summary data only. Novel compound SMILES and platform scoring algorithms are withheld pending non-provisional patent filing. Full structural data available upon reasonable request to the corresponding author (jyborges@bu.edu). Manuscript series: DrugSynth AI / MitoCorex — Computational Drug Discovery for Mitochondrial Diseases (10 manuscripts). This is the capstone deposit linking all nine companion datasets.
