Automatic docking

Alcaro, S. et al., A quasi-flexible automatic docking processing for studying stereoselective recognition mechanisms. Part 1. Protocol validation, J. Comp. Chem., 21,515, 2000. 

Morris, G.M., Goodsell, D.S., Huey, R., Olson, A. J. Distributed Automatic Docking of Flexible Ligands to Proteins. 

Rajamani et al. [27] built a two-state homology model of the hERG channel (see also Chapter 16). When inhibitors were docked with the automatic docking software Glide [28], good agreement was obtained between the predicted affinity and the experimentally determined affinity. 

Blaney JM, Dixon JS. A good ligand is hard to find automatic docking methods. Per-spect Drug Discov Des 1993 15 301-319. 

Some of the methods described above automatically dock the ligand into the active site model. Several of the programs will also provide a numerical estimate of the goodness of fit, which is used as an indication of potential activity. 

Figure 17.1 Schematic picture of the pipeline for automatic docking developed by our group. The automatic decomposition of the molecules into rigid fragments is carried out by the program DAIM [71],...

E. C. Meng, B. K. Shoichet, and I. D. Kuntz,/. Comput. Chem., 13, 505 (1992). Automatic Docking with Grid-Based Energy Evaluation. 

Oct. 1967 U.S.S.R. Kosmos 186 First automatic docking (with Kosmos 188). 

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