SAM #75N98026Q00472

Annual Subscription for OpenEye Scientific Software Suite for NIH/NCATS Research

This opportunity involves the procurement of an annual software subscription to support advanced computational chemistry and drug discovery research at the National Institutes of Health (NIH) and the National Center for Advancing Translational Sciences (NCATS). - Government Buyer: - Department of Health and Human Services (HHS) - National Institutes of Health (NIH), Office of Logistics and Office of Administration - National Center for Advancing Translational Sciences (NCATS), including Early Translation Branch (ETB), Chemical Genomics Branch (CGB), and Informatics Core (IFX) - OEM Highlight: - OpenEye Scientific Software is the sole OEM for all requested software modules - Vendors: - OpenEye Scientific Software (OEM) - Products/Services Requested: - OpenEye Non-Profit Software Package (annual subscription) - Includes proprietary modules: BROOD, EON, FILTER, OEChem TK, OEDocking, OMEGA, OMEGA DB, pKa Prospector, QUACPAC, ROCS, SITEHOPPER, SPRUCE, SZMAP, SZYBKI, VIDA - 1 annual license - Vendor licensing, updates, and support required - FastROCS Annual Evaluation (1 annual evaluation subscription) - Shape Annual Evaluation (1 annual evaluation subscription) - Notable Requirements: - Software must support molecular modeling, virtual screening, structure-activity relationship analysis, conformer generation, molecular docking, and cheminformatics workflows - Must reinstate and maintain compatibility with existing NCATS computational chemistry environment - 100% set-aside for Women-Owned Small Business (WOSB) - Period of Performance: - One-year base period annual subscription, commencing within 30 days of award - Place of Performance/Delivery: - NIH and NCATS facilities in Rockville, Maryland

Description

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

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