资 源 简 介
The Autocorrelator is an automatic model builder that will determine the optimum parameters for docking, superposition, and molecular mechanics applications to correlate computational scores with binding affinity. It is designed to be an interface between applications, allowing users to combine applications to form computational pipelines. The Autocorrelator will re-weigh components of scoring functions to improve the correlation of scoring functions to the target of interest. It presently requires the Sun Grid Engine (SGE although we plan to include PBS support soon) and the Openeye oechem libraries (free for academics). It currently supports the following applications applications from Openeye and the CCDC. These applications are:
Conformational Enumeration: OMEGA
Docking: FRED, GOLD
Superposition: ROCS, EON
Molecular Mechanics: SZYBKI
Additional applications can easily be added by implementing a wrapper class which calls the correspond
