Intelligand PD (1).docx
DOCX document 28 KB Posted
- Attached to
- Renewal of subscription to LigandScout Expert Remote Execution, unlimited seats floating license
- Solicitation number
- 25-004569
About this file
This document is a Purchase Description for an annual software license for the National Center for Advancing Translational Sciences (NCATS). NCATS requires an unlimited seat floating license for LigandScout Expert Remote Execution software, which supports drug discovery research through computer-aided design (CAD) solutions. The software enables 3D pharmacophore modeling, virtual screening, molecular design, and structure-activity relationship (SAR) analysis for chemists and researchers.
The one-year license, optimally running from 9/26/25 through 9/25/26, includes Inte:Ligand Expert KNIME Extensions and provides unlimited simultaneous usage across NCATS and Amazon Cloud CPUs. Key software capabilities include automated PDB ligand interpretation, advanced 3D molecular alignment, pharmacophore-based screening, virtual screening with performance analysis, and support for multiple file formats. The vendor is required to provide maintenance updates, email support, and renewal information to specified NCATS contacts. The solicitation is associated with the Department of Health and Human Services National Institutes of Health.
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PURCHASE DESCRIPTION
1. Statement of Need and Purpose:
The National Center for Advancing Translational Sciences (NCATS) Division of Preclinical Innovation (DPI) s 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 Chemical Genomics Center (NCGC) 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.
LigandScout is a computer program that helps chemists and modelers create three-dimensional (3D) pharmacophore models from structural data of macromolecule-ligand complexes or from sets of organic molecules. It uses these models for designing, filtering, searching, and prioritizing molecules for synthesis and biological assessment, ultimately aiding in drug discovery.
NCATS is in need of an annual license with unlimited seats to help them with Pharmacophore-based modeling/analysis and help them in performing virtual screening experiments. This software is needed to aid NCATS’ chemists with comparing their synthesized small molecules using NCATS generated biological data for their effectiveness and suggest novel SAR design based on the information obtained.
3. Generic Name of Product: CAD Solutions software that will aid in 3D SAR (structure activity relationship) analysis, generate novel and diverse structures using bioisosteres, and understanding SAR and design
4. Purchase Description and Salient Characteristics:
LigandScout Expert Remote Execution, unlimited seats floating license, 1 year including the Inte:Ligand Expert KNIME Extensions
The vendor shall be responsible to provide the licenses that fulfill the following requirements:
Structure-based 3D Molecular Design
| • | Automatic interpretation of PDB ligands using geometry, dictionaries and rules |
| • | State-of-the-art user interface with advanced 3D graphics and undo-function |
| • | 2D view and hierarchical view directly linked to 3D interface |
| • | 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 |
| • | Advanced handling of co-factors, ions, water molecules and covalently bound ligand |
| • | Extensive parameter control for more experienced users |
| • | Advanced PDB ligand perception and easy manual correction while modeling in the active site |
| • | Ability to treat co-factors and water molecules as part of the ligand or part of the macromolecule |
| • | Intuitive pharmacophore-based alignment of molecules |
| • | Support for most common file formats |
| • | Sophisticated file and repository management of edited and stored binding sites, molecules and pharmacophores |
| • | Smart enumeration of tautomers |
Accurate and Fast Virtual Screening
| • | High performance accurate virtual screening with automated analysis of screening performance using ROC curves and enrichment factor calculations |
| • | Simple workflows for boolean combination of target and anti-target pharmacophore models |
| • | Easy to use implementation of AutoDock 4.2 and AutoDock Vina |
| • | Accurate implementation of the MMFF94 force field for generating high quality geometries |
Ligand-based Pharmacophore Design
| • | Ligand-based pharmacophore modeling, including automatic classification of chemical features, feature weights and generation of exclusion volume spheres |
| • | Automated training set selection by pharmacophore-based cluster analysis |
During the entire license period, we will have free access to all maintenance updates of the software, as well as to free support via our email support service. Current version is 4.4.5 (LigandScout) and 1.7.5 (KNIME Extensions). Unlimited floating license means that the software might be installed and used simultaneously on unlimited seats in NCATS and on unlimited number of CPUs on the Amazon Cloud for remote operations (library generation and virtual screening).
5. Delivery Date: Access to be available upon receipt of order from NCATS, optimally 9/26/25 through 9/25/26.
Vendor is responsible for providing renewal information to Alexey.zakharov@nih.gov and sankalp.jain@nih.gov and also to NCATSHelpDeskSupport@mail.nih.gov at NCATS, 9800 Medical Center Drive, Rockville, MD 20850
This is an annual subscription with a period of performance for one year starting ARO, optimally 9/26/25 through 9/25/26
6. Option(s): N/A Version 11-30-2016-1 FAR Part 11—Describing Agency Needs
File details come from the government source that posted it. Updated .