MOE Software License Renewal

The Environmental Protection Agency (EPA) in Research Triangle Park (RTP) in Durham, North Carolina intends to negotiate a sole source basis to Chemical Computing Group, Inc. in accordance with 13.106-1(b)(i) “soliciting from a single source†to purchase the Molecular Operating Environment (MOE) software license renewal. This procurement is recommended to be processed without full and open competition.



EPA’s National Exposure Research Laboratory (NERL) is needing the Molecular Operating Environment (MOE) software license renewal. The software provides a rapid means for developing quantitative structure activity relationship models. It offers predictions for over 200 two-dimensional (2D) and over 100 three-dimensional (3D) molecular descriptors, yielding predictions for over 350 descriptors in total. The conformational search feature within the MOE software allows for rapid screening of 3D structures of small molecules, which is necessary for the high-throughput analysis of chemicals tested in in vitro and in vivo toxicological studies. Options for quantum mechanics (QM) calculations are also available. The program has multiple ligand docking options, including induced fit and rigid receptor models. The protein sequence and structure alignment tools, as well as homology modeling can offer insight into the targets for multiple adverse outcome pathways (AOPs). The graphic-user interface is easily navigable and allows for quick location of desired functions, processes, and windows.



This combination of cheminformatics and computational chemistry tools offered in MOE make the program a unique, important investment for the HEDMB. As described above, having continued access to the MOE software is critical to HEDMB science research and product development considering existing commitments and is planned/expected to contribute greatly to guiding our future research projects, such as identifying toxicophores necessary for binding of chemicals to receptors of interest (e.g., estrogen and androgen receptors).

This Notice of Intent is not a request for proposals. This notice of intent is for information purposes only; therefore, no solicitation will result from this announcement.



All capability statements received within 5 days after publication of this notice will be considered by the Government. Responses must be supported with clear and convincing evidence to clearly be able to provide the services outlined and itemized pricing that is sufficient to make a determination that competition is feasible. A request for documentation will not be considered as an affirmative response. A determination by the Government not to compete based on responses to this notice is solely within the discretion of the Contracting Officer. Information received will be considered solely for the purpose of determining whether to conduct a competitive procurement.



Submit capability statements via email (using PDF, MS Word, Excel attachments) to Contract Specialist, Harold Day, at Day.Harold@epa.gov.



No telephone calls will be accepted.



The NAICS code for this procurement is: 541511 – Custom Computer Programming Services