Software

ezCADD - A Rapid 2D/3D Visualization Enabled Web Modeling Environment for Democratizing Computer-Aided Drug Design. 

Citation: Tao A, Huang Y, Shinohara Y, Caylor ML, Pashikanti S,  Xu D*, Journal of Chemical Information and Modeling, 59, 1, 18-24, 2019.  DOI: 10.1021/acs.jcim.8b00633

State-of-the-art computational methods are being implemented into the ezCADD web drug discovery platform, designed to empower non-computational biomedical researchers around the world. ezCADD delivers a rapid, rich, smooth, dynamic, and desktop-like WYSIWYG ("what you see is what you get") modeling experience using a web browser with jobs completed within the human interactive time scale (seconds to minutes). Key features include web-based 2D/3D molecular visualization, structure-based and ligand-based drug design, molecular docking, high-throughput virtual screening, cheminformatics, bioinformatics, homology modeling, molecular dynamics, free energy calculations, machine learning, AWS cloud computing support, etc.
ezTargetSearch is now an ezCADD app, supersedes the previous text-based TargetSearch, designed for Drug Discovery, Drug Re-purposing, and Drug Safety.