JOFOC Under SAT_Xemistry GMBH revised signed_Redacted.pdf

Justification for Other than Full and Open Competition:

at or Below the Simplified Acquisition Threshold

Project Title: CACTVS Chemoinformatics Toolkit Renewal

I. Identification of the agency and contracting activity: National Institutes of Health, National Library of Medicine, National

Center of Biotechnology Information Requestors name: Chandra Porchia Requestors phone number: 301-435-5963 Requestors email address: porchia@ncbi.nlm.nih.gov Address of the requesting lab/office: 8600 Rockville Pike, Bldg. 38A/Rm. 3N311Q , Bethesda, MD 20892

II. Description of the project, and supplies or services required to meet the agency’s needs (including the estimated value)

A. Type of action:

☐ New requirement ☒ Follow-on

• Name of the previous contractor(s): Xemistry GMBH

• Sequence number(s), if available: 467-MZ-401435 initial purchase; Initial Maintenance

HHSN276201400439P –07/22/2014-07/19/2017 ; HHSN276201700146P 20 July 2017

– 19 July 2020

• Was the initial and any subsequent awards competed? ☐ Yes X No B. POTS Sequence number for this requirement:

C. Total estimated dollar value of the requirement (including options, if applicable):

D. Period of performance, inclusive of options: 20 July 2020 – 19 July 2023 A. Project Background: NCBI obtained Xemistry GMBH CACTVS Chemoinformatics Toolkit software in 2014 to support the PubChem project. PubChem is operated by NCBI and is the world's largest collection of authoritative and freely accessible chemical information. Individuals are able to search chemicals by name, molecular formula, structure, and other identifiers; find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more. Cheminformatics toolkits are software development kits that allow cheminformaticians to develop custom computer applications for use in virtual screening, chemical database mining, and structure-activity studies. Toolkits are often used for experimentation with new methodologies. Their most important functions deal with the manipulation of chemical structures and comparisons between structures. Programmatic access is provided to properties of individual bonds and atoms. Toolkits provide the following functionality: Read and save structures in various chemistry file formats; Determine if one structure is a substructure of another (substructure matching); Determine if two structures are equal (exact matching); Identification of substructures common to structures in a set (maximal common substructure, MCS); Disassemble molecules, splitting into fragments; Assemble molecules from elements or submolecules; Apply reactions on input reactant structures, resulting in output of reaction product structures; Generate molecular fingerprints. Fingerprints are bit-vectors where individual bits correspond to the presence or absence of structural features. The most important use of fingerprints is in indexing of chemistry databases.

This order will provide a 12-month base plus two additional option years of maintenance support for software updates, bug fixes and technical support.

E. Description of the supplies/services to be purchased: Annual support for CACTVS Chemoinformatics Toolkit Software

III. Identification of the statutory authority permitting other than full and open competition (SELECT ONE) ☒ 41 USC 1901 and 41 USC 3304(a)(1) Only one responsible source/Brand Name

IV. Demonstration that the proposed contractor(s) unique qualifications or the nature of the acquisition requires use of the authority cited.

A. Name and address of the proposed contractor(s) Xemistry GMBH

B. Describe why only the requested brand or brand name feature of the supply/service will meet the government’s needs:

PubChem developers selected Xemistry GMBH software toolkit because of its powerful general-purpose chemical information processing capabilities. The CACTVS Toolkit provide features not matched by many of the more popular