OpenEye Scientific Software, Inc. (www.eyesopen.com,) the developer of innovative molecular modeling and cheminformatics solutions for drug discovery, announces the first release of the Docking TK as part of the OpenEye Toolkit v1.7.4 release.
“We are very excited to add a new offering to our suite of molecular modeling and cheminformatics toolkits. The Docking TK will enable developers to quickly and easily integrate docking functionality directly into their research informatics infrastructure.”
The Docking TK from OpenEye is a unique new programming library that provides core docking and scoring functionality. Coupled with the highly acclaimed cheminformatics functionality in OEChem, the Docking 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 Chemgauss3, Chemscore, PLP, and Shapegauss scoring functions. The ligand-aware Hybrid Docking functionality unique to OpenEye's FRED docking program is also provided in the toolkit. C++, Python, and Java are supported.
"At present, there is 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," reports Dr. Mark McGann, Principal Developer and author of the Docking TK.
Dr. Joseph Corkery, Vice President of Business Development, notes, "We are very excited to add a new offering to our suite of molecular modeling and cheminformatics toolkits. The Docking TK will enable developers to quickly and easily integrate docking functionality directly into their research informatics infrastructure."
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