Supported Applications

Description

tools to help design potent and selective bioactive molecules.

Usage

Usage Notes

To include the OpenEye Academic Package in your collection:

1) Apply for an OpenEye Academic Package file at https://www.eyesopen.com/academic-license-application

2) Submit a request for us to include the software to licensing@sbgrid.org.

3) Once added, locate your license file with the following variable in your terminal:

export OE_LICENSE="/path_to_license_file/oe_license.txt":

(substitute "path_to_license_file" with the actual path where you have your OpenEye license file)

4) Download Databases:

https://docs.eyesopen.com/database-downloads.html

The OpenEye Academic Package includes the following: AFITT, Bioisostere TK, BROOD, Docking TK, EON, FASTROCS, FILTER, MolProp TK, FRED, Grapheme TK, GraphSim TK, Lexichem TK, OEChem TK, OEDepict TK, OEMedChemTK, OMEGA, OMEGA DB, OMEGA TK, POSIT, QUACPAC, ROCS, Shape TK, SITEHOPPER, SiteHopper TK, SPRUCE, Spruce TK, SZMAP, Szmap TK, SZYBKI, Szybki TK, VIDA, and Zap TK

Installation

License notes

Restriction: Available to non-profit groups that apply for a license and submit a request to licensing@sbgrid.org for inclusion.

Primary Citation*

M. Ghattas, P. Gera, S. Ramsey, A. Cruz-Balberdy, N. Abraham, Molino V, D. McKay, and T. Kurtzman. 2025. A Self-Consistent Approach to Rotamer and Protonation State Assignments (RAPA): Moving Beyond Single Protein Configurations. Journal of chemical information and modeling. 65(14): 7639-7650.

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  *Full citation information available through

• AppCiter