Computational Druggability Assessment of Mitochondrial Targets: Structure-Function Constraints and Binding Site Characterization
收藏资源简介：
Data deposit accompanying the manuscript: "Druggability Assessment of 25 Mitochondrial Disease Targets: A Computational Compound Library with Bioactivity Profiles." This dataset contains the curated compound library for 25 mitochondrial disease targets, including 201 bioactive compounds with molecular properties and bioactivity data sourced from ChEMBL and PubChem, druggability classifications, binding pocket characterizations (22 pockets from PDB structures), and comparative analysis against published compound libraries. Structural data (SMILES) for known compounds with ChEMBL or PubChem identifiers is provided. SMILES for novel compounds are restricted pending non-provisional patent filing and are available upon reasonable request to the corresponding author (jyborges@bu.edu). Patent pending: US Provisional Application 64/018,624, filed March 27, 2026. This deposit contains research data only. Manuscript series: DrugSynth AI / MitoCorex — Computational Drug Discovery for Mitochondrial Diseases (10 manuscripts).
