AutoDock

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.


References in zbMATH (referenced in 34 articles )

Showing results 21 to 34 of 34.
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  1. Liu, Weiguo; Schmidt, Bertil; Voss, Gerrit; Müller-Wittig, Wolfgang: Accelerating molecular dynamics simulations using graphics processing units with CUDA (2008) ioport
  2. Tantar, Alexandru-Adrian; Melab, Nouredine; Talbi, El-Ghazali: A grid-based genetic algorithm combined with an adaptive simulated annealing for protein structure prediction (2008)
  3. 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)
  4. Jacq, Massimo Erwin N.; Salzemann, J.; Jacq, F.; Legré, Y.; Medernach, E.; Montagnat, J.; Maaß, A.; Reichstadt, M.; Schwichtenberg, H.; Sridhar, M.; Kasam, V.; Zimmermann, M.; Hofmann, M.; Breton, V.: Grid-enabled virtual screening against malaria (2007) ioport
  5. Parent, Benjamin; Kökösy, Annemarie; Horvath, Dragos: Optimized evolutionary strategies in conformational sampling (2007)
  6. Wei, Huachun; Zhang, Rui; Wang, Chunfang; Zheng, Huiqin; Li, Aixiu; Chou, Kuo-Chen; Wei, Dong-Qing: Molecular insights of SAH enzyme catalysis and implication for inhibitor design (2007)
  7. Wolters, Hans J.: Geometric modeling applications in rational drug design: a survey (2006)
  8. Yeh, Chen-Wei; Jang, Shi-Shang: The development of information guided evolution algorithm for global optimization (2006)
  9. Yap, Yeleng; Zhang, Xuewu; Andonov, Anton; He, Runtao: Structural analysis of inhibition mechanisms of Aurintricarboxylic Acid on SARS-CoV polymerase and other proteins (2005)
  10. Cao, Tongcheng; Li, Tonghua: A combination of numeric genetic algorithm and tabu search can be applied to molecular docking (2004)
  11. Tanczos, Anna C.; Palmer, Rex A.; Potter, Brian S.; Saldanha, José W.; Howlin, Brendan J.: Antagonist binding in the rat muscarinic receptor: A study by docking and X-ray crystallography (2004)
  12. Tantoso, Erwin; Wahab, Habibah A.; Chan, Huah Yong: MOLECULAR DOCKING: An example of grid enabled applications (2004)
  13. Zhang, Junwei; Aizawa, Masahiro; Amari, Shinji; Iwasawa, Yoshio; Nakano, Tatsuya; Nakata, Kotoko: Development of (Ki)Bank, a database supporting structure-based drug design (2004)
  14. Morris, Garrett M.; Goodsell, David S.; Halliday, Robert S.; Huey, Ruth; Hart, William E.; Belew, Richard K.; Olson, Arthur J.: Automated docking using a lamarckian genetic algorithm and an empirical binding free energy function. (1998) ioport