Attachment 1 - Chemistry Software Support SOW.pdf

Statement of Work (SOW) Chemistry Software & Support

INTRODUCTION

PURPOSE OF CONTRACT

The purpose of this contract will be to procure ready to install chemistry software to support the National Institute of Neurological Disorders and Stroke (NINDS) Preclinical Screening Platform for Pain (PSPP) and Epilepsy Therapy Screening Program (ETSP) programs. Under this purchase order, the contractor will provide chemistry software ready to integrate with NIH systems the day contract is awarded that will help in drawing, storing, and searching the chemical structures of small or large compounds. The chemistry software will also support searches of the structures on the Public Access to Neuroactive & Anticonvulsant Chemical Evaluations (PANAChE) database.

The new contract for chemistry software must provide chemistry software functionalities and support as detailed in this Statement of Work.

BACKGROUND

The National Institutes of Health (NIH) is the nation’s leading medical research agency and the primary Federal agency whose mission is to seek fundamental knowledge about the nature and behavior of living systems and the application of that knowledge to enhance health, lengthen life, and reduce illness and disability, conducting, supporting, and making medical discoveries that improve people’s health and save lives.

The current software license will end on September 29, 2024 and on September 30, 2024 all our software applications including public facing content will not function. If a new vendor is selected, a period of overlap will be needed to integrate the new software into all web and desktop applications and to train users on the new software. Chemistry software plays a vital role in verifying identity and purity of the compound during the review process for both ETSP and PSPP programs. Customer support from the vendor of the chemistry software is critical when the software does not function as required.

SCOPE OF WORK

Independently and not as an agent of the Government, the contract awardee shall furnish all the necessary services, qualified personnel, materials, equipment, and facilities, not otherwise provided by the Government as needed to perform the actions outlined in this SOW.

The scope of this procurement is acquisition of chemistry software licenses for up to 15 users to be used in continuing efforts of the NINDS Preclinical Screening Platform for Pain (PSPP) and Epilepsy Therapy Screening Program (ETSP). The chemistry software is vital for the continuous operation of the ETSP and PSPP web-based applications including those which are offered to the public by the NINDS ETSP and PSPP programs.

Required Features for Chemistry Software:

Chemistry requirements:

1. Chem Structure Drawing

a. Structure to name (IUPAC)

b. Name to structure

c. Recognize common names

d. Atom drawing

e. Periodic Table

f. Calculate the Formula and Mass of selected structures or fragments

g. Charge

h. Isotope

i. Enhanced stereo notation

j. Bond (single / double/ triple) query properties

k. Chain Drawing

l. Setting absolute stereo (Chiral)

m. Atom lists/NOT lists

n. R-group labels, definition, logic

o. Coordinate bond from multi-atom group

p. Valence check

q. Aromatization

r. Mapping

s. Structure Checker

t. Structure display (wireframe, ball & stick, space fill)

u. R/S and E/Z stereo notation

v. Biomolecule display

Chemistry Preferred:

a. CAS Registry Numbers® if applicable

b. Radical

c. Adding lone pairs

d. Automatic lone pair calculation

2. Elemental Analysis

a. Exact and nominal mass, molecular weight and atom count

b. Elemental composition

c. Molecular formula

d. Molecular composition

3. NMR predictor

a. Predict 13C and 1H NMR spectra

4. Solubility

a. pH-dependent solubility

b. Solubility in water

5. Partitioning

a. LogP

b. LogD

6. Protonation

a. Calculation of pKa values along with pH dependent distribution.

7. ADMET

a. Predict pk and toxicity attributes.

b. Predict potential metabolites and excretion.

c. Predict plasma concentration of a compound over time

Software requirements:

• Provide chemistry software web interface to draw chemistry structures, template based and please specify the underline tool used to develop.

• Chemistry software web interface (Draw / View / Search / Update/ Export / Import structures) should provide support to be integrated with ASP.NET MVC5 web applications.

• Chemistry software web interface (Draw / View / Search / Update/ Export / Import structures) should provide support to be integrated with ASP.NET Core web applications.

• Provide chemistry software interface (Draw / View / Search / Update/ Export / Import structures) to the legacy desktop application which are running .NET framework 4.

• Chemistry software must be compatible with windows standard operating systems.

• Chemistry software should provide following features

Conversion from structure to Image.

Check given structure for errors if any.

Web Interface must be able to upload and represent chemical structures from various data types including but not limited to SMILES strings, InChI strings, MRV, SD files, and Mol files, among others. The web interface must display stereoselective features of chemical structures, such as chiral centers and stereoisomers.

Must offer structure-based searching capacity, including the ability to search and easily sort by substructure and structural similarities.

export structure to Excel.

Provide technical documentation with examples.

• Chemistry software should support Microsoft SQL Server 2019, 2022 database and any subsequent latest releases.

• Chemistry software should provide user friendly API (Application Program Interface)s for the above chemistry functionality.

• Software, including all data needs to operate independently and housed within NIH firewall to draw / import / export structure and used to calculate various chemistry data points.

• Prompt customer support must be available on need basis when issue occurs, and resolution will be available on a reasonably negotiated time frame required by NINDS.

• software must be compliant with section 508.

Software Preferences:

• Chemistry software should provide “logging” (errors, information and so on).

• Provide list of libraries needed to run the chemistry software without installation (No chemistry software product installation of Staging and Production Servers).

• Has been successfully installed and operating in the other NIH ICs.

MAINTENANCE AND SUPPORT

The contractor will be responsible for maintenance and support of the tool as follows:

Technical consultation services may be required to support specific user issues or unmet needs. Latest updates and features should also be included. Chemistry software should function within the boundaries and restrictions of NINDS IT Security changes. Chemistry software should function after any operating system updates and if there are issues with the chemistry software after operating system or any other software updates, technical support must trouble shoot and resolve the issue within 2 weeks of occurrence.

OPTIONAL SUPPORT

To assist the NINDS, should a software issue arise that cannot be solved with standard support provided in the base license price, the NINDS will request Optional Support that can be exercised at the Contracting Officer’s discretion. Should NINDS have a technical problem that requires Optional Support, this option will be exercised, and the support will start as soon as the contractor is notified of option exercise. The Contractor should provide a quote for additional, higher-level support and describe how it would be provided.

PERIOD OF PERFORMANCE

The anticipated period of performance is as follows:

Base: June 15, 2024 – June 14, 2025 Option Year 1: June 15, 2025 – June 14, 2026 Option Year 2: June 15, 2026 – June 14, 2027 Option Year 3: June 15, 2027 – June 14, 2028 Option Year 4: June 15, 2028 – June 14, 2029

PLACE OF PERFORMANCE

All contractor work will occur at their own work facilities and communication with NIH staff will occur over email, phone, and videoconference.

Government Furnished Equipment (GFE)

The government will not provide any GFE for this requirement. The contractor will supply all staff and equipment to conduct all activities in this SOW.

INFORMATION SECURITY

The contractor will work with NINDS to comply with NINDS Information Security Program Requirements.

Data Rights

All data developed in relation to this requirement shall be owned with unlimited rights by the Government.

Section 508 Compliance and Accessibility:

Applications and products shall be in compliance with the stipulations of Section 508 of the Rehabilitation Act, 29 U.S.C. § 794d, as amended.