Docking algorithms

Fig. 12.22 The DOCK algorithm [Kuntz et a]. 1982]. Atoms are matched to sphere centres and then the molecule i positioned within the binding site.

Brooijmans N, Knntz ID. Molecular recognition and docking algorithms. Anna Rev Biophys Biomol Struct 2003 32 335-73. 

Other docking algorithms such as Glide [33], Dock [34] and GOLD [35] have also been used to predict the site of metabolism, and a recent study compared the performance of multiple algorithms in the field of cytochrome P450s [36],... 

Owing to the much longer per-molecule computing time, exploiting the structure of combinatorial libraries becomes much more important for molecular docking algorithms. 

The third important requirement is the selection of an appropriate docking algorithm. In brief, a docking-based virtual screening (or HTD) consists of the following steps ... 

CombiDock Tweaks the DOCK algorithm to identify suitable scaffold orientations in the binding pocket. Proceeds using the seed and grow approach to design combinatorial libraries (73)... 

CombiGlide Combines docking algorithms and core hopping technologies to design focused libraries www.schrodinger.com... 

Dias, R., de Azevedo, W. F., Jr. (2008) Molecular docking algorithms. Curr Drug Targets 9, 1040-1047. 

G. S. (2004) Evaluation of docking performance comparative data on docking algorithms. J Med Chem 47, 558-565. 

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