B5 Purchase Description.pdf

Version 11-30-2016-1 FAR Part 11—Describing Agency Needs

PURCHASE DESCRIPTION

1. Statement of Need and Purpose: The National Center for Advancing Translational Sciences (NCATS) Division of Preclinical Innovation (DPI) is in need of an annual license for software that supports scientists worldwide with innovative approaches for early drug discovery research by developing and applying computer- aided design (CAD) solutions.

2. Background Information and Objective: The NCATS Early Translation Branch (ETB) is tasked with identifying and developing novel small molecule leads against a wide spectrum of human disease targets, which it accomplishes by screening thousands of small molecules in collaboration with both intra-and extramural researchers. In pursuit of this goal, the Center has a strong internal transdisciplinary team of scientists who continually discover novel small molecules for application against a wide range of human diseases.

NCATS requires an annual license for Flare Free Energy Perturbation (FEP) software, crucial for effective ligand design and lead optimization. This tool assists chemists/informaticians in evaluating new molecular design ideas against biological data from NCATS, fostering innovative SAR insights.

Flare FEP, a comprehensive package in drug development, offers a quantitative approach to accurately assess binding affinity, aiding in the ranking of molecules in a ligand series.

It enables 'in-silico' testing of numerous molecules, reducing the need for extensive 'wet' lab synthesis and testing. This efficiency helps chemists enhance active compounds' potency with fewer synthesized compounds, saving time and resources.

3. Generic Name of Product: Cresset CADD software: Flare™ Free Energy Perturbation

(FEP)

4. Purchase Description:

Flare FEP, Cresset Engine Broker, Flare Pro+

5. Salient characteristics:

The vendor shall be responsible to provide the licenses that fulfill the following requirements:

• User-Friendly Interface: Accessible interface, allowing chemists of varying technical backgrounds to effectively utilize free energy calculations.

• Preparation of Proteins and Ligands: Preparation of proteins and ligands for FEP experiments.

• Robust Ligand Pose Generation: An efficient ligand alignment feature, enabling users to generate strong ligand poses either through this component or by docking ligands to the protein for the FEP experiment.

• Automated Perturbation Network Creation: Establishing an effective perturbation network, including the generation of intermediate ligands when necessary.

• Network Refinement and Optimization: Options for users to refine and optimize the perturbation network, ensuring precision in the experiment.

• Ligand Prioritization: View and prioritize ligands based on their predicted activity, aiding in the efficient assessment and selection of compounds.

Version 11-30-2016-1 FAR Part 11—Describing Agency Needs

6. Quantity: All items listed above are to be for a quantity 1-year subscription Up to 10-GPU license.

7. Delivery Date: 1 year annual software license, Vendor is responsible for providing renewal information to alexey.zakharov@nih.gov, aj.gaona@nih.gov, and NCATSHelpDeskSupport@mail.nih.gov NCATS, 9800 Medical Center Drive, Rockville, MD 20850.

mailto:alexey.zakharov@nih.gov mailto:angel.taylor@nih.gov, mailto:NCATSHelpDeskSupport@mail.nih.gov

PURCHASE DESCRIPTION