OEDocking TK 1.2.0¶
The POSIT posing algorithm has been integrated into the OEDocking toolkit. The algorithm uses known bound reference ligands to generate a probability that, if the query ligand actually binds, the generated pose is within 2.0 Ångströms of the experimentally derived structure. This probability also guides the selection of the appropriate receptors (if multiple are provided) for docking as well as determining which docking methodology to use: SHAPEFIT, HYBRID, or FRED. Specific details on each methodology can be found in OEDocking’s pose prediction chapter.