This requirement supports ongoing translational science and drug discovery activities conducted by Early Translation Branch (ETB), Chemical Genomics Branch (CGB), Informatics Core (IFX), and collaborating NCATS researchers. The requirement is for the OpenEye Non-Profit Package, including BROOD, EON, FILTER, OEChem TK, OEDocking, OMEGA, OMEGA DB, pKa Prospector, QUACPAC, ROCS, SITEHOPPER, SPRUCE, SZMAP, SZYBKI, and VIDA.

The software supports:

• comparison of synthesized small molecules using NCATS-generated biological data

• molecular modeling and virtual screening

• structure-activity relationship analysis

• molecular docking, conformer generation, and lead optimization

• qHTS data mining and related cheminformatics workflows

• continuity of in-house tools built on the OpenEye platform

Salient characteristics:

• Must provide reinstatement of the existing OpenEye software subscription environment currently used by NCATS

• Must support molecular modeling, virtual screening, and structure-based and ligand-based computational chemistry workflows

• Must support comparison of chemical structures by shape, electrostatics, and related molecular properties

• Must support conformer generation, molecular preparation, docking, visualization, and analysis

• Must support structure-activity relationship analysis and compound prioritization for follow-on testing

• Must maintain compatibility with existing NCATS workflows and internally developed tools that rely on the OpenEye platform

• Must support continuity of scientific operations with minimal disruption following lapse of coverage

• Must include vendor licensing, updates, and support associated with the proprietary OpenEye package