There are a wide variety of docking programs available to the community at large; however, until now there have been no resources in existence for individual methods developers to provide a common and well-supported foundation for the development of new docking and scoring applications.
The OEDocking TK from OpenEye is a new programming library that provides this core docking and scoring functionality. Coupled with the highly acclaimed cheminformatics functionality in OEChem, the OEDocking TK is an obvious choice for anyone seeking to develop new docking tools. The initial release of the toolkit supports docking, scoring, and optimization with the Chemscore, Chemgauss3, PLP, and Shapeguass scoring functions. The ligand-aware Hybrid Docking functionality unique to OpenEye's FRED docking program as well as the POSIT shape fitting algorithm for pose prediction are also provided in the toolkit. C++, C#, Python, and Java are supported.
Docking
Scoring
Scoring Functions
The OpenEye Toolkit Ecosystem
The Cheminformatics suite of toolkits provides the core foundation upon which all of the OpenEye applications and remaining toolkits are built. The Cheminformatics suite is a collection of seven individual yet interdependent toolkits that are described in the table below.
The Modeling suite of toolkits provides the core functionality underlying OpenEye's defining principle that shape & electrostatics are the two fundamental descriptors determining intermolecular interactions. Many of the toolkits in the Modeling suite are directly associated with specific OpenEye applications and can therefore be used to create new or extend existing functionality associated with those applications.