autodock.scripps.eduAutoDock

for: HOME PROJECTS OVERVIEW DOCKING MESOSCALE VISUALIZATION APPLICATIONS PEOPLE GALLERY OPPORTUNITIES CONTACT Search for: HOME PROJECTS OVERVIEW DOCKING MESOSCALE VISUALIZATION APPLICATIONS PEOPLE GALLERY OPPORTUNITIES CONTACT HOME PROJECTS OVERVIEW DOCKING MESOSCALE VISUALIZATION APPLICATIONS PEOPLE GALLERY OPPORTUNITIES CONTACT Search for: Homepage mgl-admin 2021-11-02T18:09:54+00:00 [ WORK IN PROGRESS: this site is still being updated, thank you for your patience!] Welcome to is the original engine the Suite . What is ? is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. Over the years, it has been modified and improved to add new functionalities, and multiple engines have been developed. Current distributions of consist of two generations of software: 4 and Vina . More recently, we developed -GPU , an accelerated version of 4 that is hundreds of times faster than the original single-CPU docking code. 4 actually consists of two main programs: autodock performs the docking of the ligand to a set of grids describing the target protein; autogrid pre-calculates these grids. In addition to using them for docking, the atomic affinity grids can be visualised. This can help, for example, to guide organic synthetic chemists design better binders. Vina does not require choosing atom types and pre-calculating grid maps for them. Instead, it calculates the grids internally, for the atom types that are needed, and it does this virtually instantly. We have also developed a graphical user interface called Tools , or ADT for short, which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings. has applications in: X-ray crystallography; structure-based drug design; lead optimization; virtual screening (HTS); combinatorial library design; protein-protein docking; chemical mechanism studies Support For questions, support, and discussions, subscribe to the mailing list . Homepage Resources Tools (ADT) Raccoon Raccoon 2 AutoLigand AutoSite Covalent Docking Hydrated Docking Zn Downloads 4 -GPU Documentation Support Copyright 2012 - 2018 Avada | All Rights Reserved | Powered by WordPress | Theme...