Recently, Associate Research Fellow Du Lianming from the Institute of for Advanced Study and Research Fellow Zhao Kelei from the College of Pharmacy, Chengdu University (CDU) co-authored a paper entitled "Dockey: A Modern Integrated Tool for Large-scale Molecular Docking and Virtual Screening” on Briefings in Bioinformatics (JCR Q1, impact factor 13.994), a top journal in bioinformatics. This paper reports on the latest research results of Du Lianming and Zhao Kelei, with the former as the first author, the latter as the corresponding author and CDU as the first author's organization.

Molecular docking technology, as an important computer-aided drug design approach, is widely used in drug discovery and drug reuse by calculating simulated interactions between receptors and ligands to predict binding conformations for virtual drug screening. Based on the widely used molecular docking tool AutoDock, this study has developed an interface-friendly and cross-platform system for mass molecular automatic docking, realizing the complete process of molecular docking, including molecular data cleaning, receptor and ligand preparation, mass docking, receptor-ligand interaction analysis, and 3D structural visualization of docking conformation. It provides a simple, fast and easy-to-use tool for drug virtual screening. The research results have been supported by the National Natural Science Foundation of China (NSFC), Sichuan Science and Technology Program, and Open Project of Antibiotic Research and Re-evaluation Key Laboratory of Sichuan Province.

Briefings in Bioinformatics is a top journal in the field of bioinformatics initiated by Oxford University Press, which ranks 1st out of 57 journals in the field of mathematics and computational biology and 3rd out of 79 journals in the field of biochemical research methods, with the impact factor of 13.944.