Validated virtual screening models for identifying allosteric inhibitors of ATP-citrate lyase: the role of docking scores and protein–ligand interaction similarity in hit selection

2026/03/22 by Tan Thanh, Tan Thanh Mai, Nghia Vo-Trong Lai +8 · 1 voice
Biochemistry, Genetics and Molecular Biology · Medicine · #Cancer, Lipids, and Metabolism #Cholesterol and Lipid Metabolism #Histone Deacetylase Inhibitors Research

paper · doi:10.1007/s11030-026-11519-0

crossref issued 2026/03/22 · crossref published 2026/03/22 · crossref published-online 2026/03/22 · openalex publication_date 2026/03/22 · crossref created 2026/03/22 · openalex created_date 2026/03/23 · crossref deposited 2026/07/04 · crossref indexed 2026/07/04 · openalex updated_date 2026/07/29

Citations

• AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
• PLIP 2021: expanding the scope of the protein–ligand interaction profiler to DNA and RNA
• gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
• SwissParam: A fast force field generation tool for small organic molecules
• AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Discussions

• Excited to share our work on structure-based models for identifying allosteric ACLY inhibitors! 🧬 By integrating docking scores with protein–ligand interaction similarity (TcIFP), we've significantly [bsky, 1 points, 0 comments]