AutoDock 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. Current distributions of AutoDock consist of two generations of software: AutoDock 4 and AutoDock Vina. AutoDock 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.
Keywords for this software
References in zbMATH (referenced in 8 articles )
Showing results 1 to 8 of 8.
- Janaina Cruz Pereira, Ernesto Raul Caffarena, Cicero dos Santos: Boosting Docking-based Virtual Screening with Deep Learning (2016) arXiv
- Al-Bluwi, Ibrahim; Siméon, Thierry; Cortés, Juan: Motion planning algorithms for molecular simulations: a survey (2012)
- Netto, Marco A.S.; Vecchiola, Christian; Kirley, Michael; Varela, Carlos A.; Buyya, Rajkumar: Use of run time predictions for automatic co-allocation of multi-cluster resources for iterative parallel applications (2011) ioport
- Kim, Chong-Min; Won, Chung-In; Kim, Jae-Kwan; Ryu, Joonghyun; Bhak, Jong; Kim, Deok-Soo: Protein-ligand docking based on beta-shape (2010)
- Ding, Zhaohui; Wei, Xiaohui; Luo, Yuan; Ma, Da; Arzberger, Peter W.; Li, Wilfred W.: Customized plug-in modules in metascheduler CSF4 for life sciences applications (2007)
- Cao, Tongcheng; Li, Tonghua: A combination of numeric genetic algorithm and tabu search can be applied to molecular docking (2004)
- Tantoso, Erwin; Wahab, Habibah A.; Chan, Huah Yong: MOLECULAR DOCKING: An example of grid enabled applications (2004)
- Zhang, Junwei; Aizawa, Masahiro; Amari, Shinji; Iwasawa, Yoshio; Nakano, Tatsuya; Nakata, Kotoko: Development of $Ki$Bank, a database supporting structure-based drug design (2004)