POSIT 1.0.0

November 2011

First release of POSIT.

Traditional structure based pose-prediction has not been very accurate in reproducing crystallographic poses. This can be rectified by using all of the information present in a crystal structure - both ligand and protein structure. POSIT is a flexible docking technique that uses both the known protein and ligand structure to predict poses. Furthermore, using this information generates a probability that the predicted pose is indeed correct. This has far reaching implications for real world lead optimization scenarios including measuring confidence but also the ability to select the existing crystal structure that best predicts the docked pose for a given molecule.

Features

• Probability based pose-prediction

• Performs better than structure-based pose-prediction for poses similar to known bound ligands.

• All-atom optimization of poses based on known bound-ligands and ligand-protein interactions.

• Fast detection of best known receptor (complex) to determine pose.