75N95023Q00549

Post Date/ Solicitation Issue Date

July 24, 2023 12:00 pm

Closing Response Date

August 7, 2023 12:00 pm

Proposed Award Date

August 17, 2023 12:00 pm

Project Title

LigandScout Software Suite – License Renewal

Contracting Office

National Center for Advancing Translational Sciences (NCATS)

Small Business Size Standard

$47 million

FPDS Classification Code

7A20 – IT AND TELECOM - APPLICATION DEVELOPMENT SOFTWARE

Estimated Period of Performance

9/26/2023-9/25/2024

Competition Status

Non-Competitive

Single-Sole Source Determination

The determination by the Government to award a contract without providing for full and open competition is based upon the market research conducted. Specifically, Inte:ligand Softwareentwicklungs- und Consulting GmbH is the only vendor in the marketplace that can provide the products required by NCATS.

Background/Description of Requirement

NOTICE OF INTENT to Sole Source

1. SOLICITATION NUMBER: 75N95023Q00549

 

2. TITLE:  LigandScout Software Suite – License Renewal

 

3. CLASSIFICATION CODE:

 

7A20 – IT AND TELECOM - APPLICATION DEVELOPMENT SOFTWARE

NAICS CODE: 513210 - Software Publishers

RESPONSE DATE:

August 7, 2023 at 12:00 PM EST

4. PRIMARY POINT OF CONTACT:

Maggie Brant

Maggie.brant@nih.gov

Phone: 301.827.1771

 

5. DESCRIPTION:

INTRODUCTION

THIS IS A PRE-SOLICITATION NON-COMPETITIVE (NOTICE OF INTENT) SYNOPSIS TO AWARD A CONTRACT WITHOUT PROVIDING FOR FULL OR OPEN COMPETITION (INCLUDING BRAND-NAME).

 

The National Center for Advancing Translational Sciences (NCATS) intends to negotiate on a sole source basis with Inte:ligand Softwareentwicklungs- und Consulting GmbH for LigandScout Expert Remote Execution, unlimited seats floating license, 1 year including the Inte:Ligand Expert KNIME Extensions.

NORTH AMERICAN INDUSTRY CLASSIFICATION SYSTEM (NAICS) CODE and SET ASIDE STATUS

The intended procurement is classified under NAICS code 513210 - Software Publishers with a Size Standard of $47 million.  

 

REGULATORY AUTHORITY

This acquisition is conducted under the authority of the Federal Acquisition Regulation (FAR) Part 13—Simplified Acquisition Procedures. Contracts awarded using FAR Part 13—Simplified Acquisition Procedures are exempt from the requirements of FAR Part 6—Competition Requirements. FAR Subpart 13.106-1 (b) Soliciting from a single source provides that: For purchases not exceeding the simplified acquisition threshold, Contracting officers may solicit from one source IF the contracting officer determines that the circumstances of the contract action deem only one source reasonably available (e.g., urgency, exclusive licensing agreements, brand-name OR industrial mobilization).

 

The resultant contract will include all applicable provisions and clauses in effect through the Federal Acquisition Circular (FAC) 2023-04 dated June 2, 2023.

 

DESCRIPTION OF REQUIREMENT

 

PURPOSE AND OBJECTIVES:

 

The National Center for Advancing Translational Sciences (NCATS) Division of Preclinical Innovation (DPI) is in need of the LigandScout 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. The requirement is for the LigandScout software suite that will aid in 3D SAR (structure activity relationship) analysis, generate novel and diverse structures using bioisosteres, and understanding SAR and design.

 

SPECIFIC REQUIREMENTS:

 

1. Structure-based 3D Molecular Design

1. Automatic interpretation of PDB ligands using geometry, dictionaries and rules
2. State-of-the-art user interface with advanced 3D graphics and undo-function
3. 2D view and hierarchical view directly linked to 3D interface
4. Fast alignment of molecules in their bio-active conformation to other molecules and 3D pharmacophores from several ligands and/or pharmacophores, shared feature pharmacophores can be derived to understand and model the relevant mode of action
5. Advanced handling of co-factors, ions, water molecules and covalently bound ligand
6. Extensive parameter control for more experienced users
7. Advanced PDB ligand perception and easy manual correction while modeling in the active site
8. Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule
1. Intuitive pharmacophore-based alignment of molecules
10. Support for most common file formats
11. Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores
50. Smart enumeration of tautomers

 

2. Accurate and Fast Virtual Screening

1. High performance accurate virtual screening with automated analysis of screening performance using ROC curves and enrichment factor calculations
2. Simple workflows for boolean combination of target and anti-target pharmacophore models
3. Easy to use implementation of AutoDock 4.2 and AutoDock Vina
4. Accurate implementation of the MMFF94 force field for generating high quality geometries

 

3. Ligand-based Pharmacophore Design

1. Ligand-based pharmacophore modeling, including automatic classification of chemical features, feature weights and generation of exclusion volume spheres
2. Automated training set selection by pharmacophore-based cluster analysis

 

4. Specific Features:

1. Automatic generation of pharmacophore models from experimentally determined macromolecule structures
2. Apo-site pharmacophore model generation
3. Automated pharmacophore generation from MD trajectory files
4. Pharmacophore-based clustering of molecular structures
5. Integrated parallel screening for activity profiling

Quantity: Unlimited seats

 

Period of Performance: 9/26/2023-9/25/2024

 

 

CONTRACTING WITHOUT PROVIDING FOR FULL OR OPEN COMPETITION (INCLUDING BRAND-NAME) DETERMINATION

 

The determination by the Government to award a contract without providing for full and open competition is based upon the market research conducted. Specifically, Inte:ligand Softwareentwicklungs- und Consulting GmbH is the only vendor in the marketplace that can provide the products required by NCATS.

 

The intended source is:

Inte:ligand Softwareentwicklungs- und Consulting GmbH

Clemens-Maria Hofbauer-G. 6

2344 Maria Enzersdorf 1070 Wien/Vienna, Austria

 

 

CLOSING STATEMENT

 

THIS SYNOPSIS IS NOT A REQUEST FOR COMPETITIVE PROPOSALS. However, interested parties may identify their interest to receive a Request for Quotation (RFQ) and capability to respond to this notice.

 

A determination by the Government not to compete this proposed contract based upon responses to this notice is solely within the discretion of the Government. All responsible sources may submit a capability statement, proposal, or quotation which shall be considered by the agency. The information received will normally be considered solely for the purposes of determining whether to proceed on a non-competitive basis or to conduct a competitive procurement.

 

Responses to this notice shall contain sufficient information to establish the interested parties' bona-fide capabilities for fulfilling the requirement and include: unit price, list price, shipping and handling costs, the delivery period after contract award, the prompt payment discount terms, the F.O.B. Point (Destination or Origin), the Unique Entity Identifier (UEI), the Taxpayer Identification Number (TIN), and the certification of business size. All offerors must have an active registration in the System for Award Management (SAM) www.sam.gov.

 

All responses must be received by the closing date and time of this announcement and must reference the solicitation number, 75N95023Q00549. Responses must be submitted electronically to Maggie Brant, Contract Specialist, at maggie.brant@nih.gov.  U.S. Mail and fax responses will not be accepted.