Attachment 5 - Phase 2 Eval Instructions.pdf
PDF 222 KB Posted
- Attached to
- Chemistry Software and Support
- Solicitation number
- 75N95024R00021
About this file
This document is the Phase Two Evaluation Instructions for a federal contract opportunity related to Chemistry Software and Support. The instructions outline the required demonstration capabilities for the second phase of the evaluation, which include the ability to accurately draw and edit chemical structures, provide structure display and export functions, perform structure-to-name and name-to-structure conversions, correct structural errors, determine physical-chemical properties, predict NMR spectra, and assess solubility, partitioning, and ADME. Key technical requirements include the software being an independent drawing tool that integrates with NIH applications, the ability to save and retrieve structures in a SQL Server database, migration of existing structures, and export to various file formats. The instructions also address technical support requirements, such as resolving software issues due to NIH security or laptop updates. This document is part of the solicitation for the Chemistry Software and Support contract, issued by the Department of Health and Human Services' National Institutes of Health, National Institute on Drug Abuse.
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Phase Two Evalua�on Instruc�ons
Demonstra�on:
Please provide a demonstration of the following capabilities, with additional details provided in the checklist:
Draw and edit chemical structures accurately. Structure display (wireframe, ball & stick, space fill).
Should be able to export the structure to files formats like MOL, MRV, SMILES, InChI, JPG, and other commonly used formats. Structure to name conversion and name to structure conversion through IUPAC names, common names, drug commercial names and CAS registry numbers. Correcting errors in chemical structures. Determine the physical-chemical properties and calculation of the structure.
Provide physicochemical descriptors. Provide elemental analysis for molecular properties, predict 13C and 1H NMR spectras. Access solubility, partitioning and protonation. Predict ADME of the compound.
1. Chem Structure Drawing
☐ Structure to name (IUPAC)
☐ Name to structure
☐ Recognize common names
☐ Atom drawing
☐ Periodic Table
☐ Calculate the Formula and Mass of selected structures or fragments
☐ Charge
☐ Isotope
☐ Enhanced stereo nota�on
☐ Bond (single / double/ triple) query proper�es
☐ Chain Drawing
☐ Se�ng absolute stereo (Chiral)
☐ Atom lists/NOT lists
☐ R-group labels, defini�on, logic
☐ Coordinate bond from mul�-atom group
☐ Valence check
☐ Aroma�za�on
☐ Mapping
☐ Structure Checker
☐ Structure display (wireframe, ball & s�ck, space fill)
☐ R/S and E/Z stereo nota�on
☐ Biomolecule display
Chemistry Preferred:
☐ CAS Registry Numbers® if applicable
☐ Radical ☐ Adding lone pairs
☐ Automa�c lone pair calcula�on
☐ Elemental Analysis
☐ Exact and nominal mass, molecular weight and atom count
☐ Elemental composition
☐ Molecular formula
☐ Molecular composition
☐ NMR predictor
☐ Predict 13C and 1H NMR spectra
☐ Solubility
☐ pH-dependent solubility
☐ Solubility in water
☐ Par��oning
☐ LogP
☐ LogD
☐ Protona�on
☐ Calculation of pKa values along with pH dependent distribution.
☐ ADMET
Please demonstrate that the so�ware can:
• Chemistry Drawing tool should an independent tool and should be integrated with the NIH .NET desktop and web applications.
• Chemistry software should be able to save the structure into SQL Server database and retrieve structure.
• Chemistry software should migrate all existing structures.
• Chemistry software should be able to export the structure into various file formats (JPG, MOL, MRV, SMILES, InChI, etc).
Technical Support
• Once the Chemistry Software is installed on NINDS laptops successfully, if NIH implements security changes (Firewall, Laptop, Network) and if the Chemistry Software does not function, how is this resolved?
• Once the Chemistry Software is installed on NINDS laptops successfully, NIH continuously updates our Laptops (Bi-Weekly/Monthly) and if the Chemistry Software does not function, how is this resolved?
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