Schrodinger software, LiveDesign Suite License, and IT Service Support

The contractor shall provide the brand name or equal Schrodinger software, LiveDesign Suite License and IT Service Support for Center for Tobacco Products (CTP) to test the proof of concept for setting up a new server in the FDA/CTP cloud environment to use a new Schrodinger LiveDesign Cloud Platform that offers host seats and host “floating” seats software licenses. LiveDesign is a browser-based enterprise platform to enable collaborative review amongst computational scientists. This modern web-based interface provides an intuitive user experience for generating, exploring and managing ideas alongside other project data. The commercially available services shall include the following Supplies/Services...

LiveDesign User Licenses  - Qty 10 

LiveDesign Technology Services - Qty 15

(Plus 4 option years)

1. 1. 1. The Contractor shall deliver the software license electronically via secure e-mail with license activation code or via direct download from the vendor.
      2. The FDA/CTP LiveDesign installation must be implemented, supported, and maintained on an FDA-approved cloud environment as determined by the contracting officer’s representative (COR) and project team.
      3. The Contractor is expected to work with other FDA employees and contractors as related to FDA policies and procedures including the CTP Customer Service Center, Modernization team and OMIT processes must be followed. Bug fixes, minor enhancements, and licenses must be compatible with FDA/CTP’s current implementation.
      4. The Contractor shall provide IT project management to establish control, management, monitoring and notification mechanisms, ensuring that contracted tasks stay on track and important milestones and performance measures are met. The Contractor shall also provide supporting documents for Capital Planning and Investment Control (CPIC) and other Agency project monitoring programs.
      5. The Contractor shall consult with the FDA Project Manager to clarify the documentation requirements. The Contractor shall coordinate and participate in all applicable Stage Gate reviews for the application as per Enterprise Performance Life Cycle (EPLC) standard processes.
      6. The Contractor shall store and track documentation using FDA established tools that are accessible to the FDA Project Manager.
      7. Provide automated creation and validation of quantitative structure-activity relationship (QSAR) models using automatic computation of descriptors and chemical fingerprints with multiple machine learning methods of kernel-based partial least squares, naïve bayes, and ensemble-based recursive partitioning, and the ability to automatically create hundreds of QSAR models and rank the best generated predictive QSAR models for prediction accuracy.
      8. Ability to rapidly develop, validate, and deploy computational predictive QSAR models.
      9. Provide a user-friendly graphic interface for model building and evaluation with easy access to chemical structures and properties stored in an expandable relational database
      10. Provide fast substructure searching based on multiple fingerprinting methods including clustering

and substructural analysis with a separate storage scheme for each chemical feature

1. 1. 1. Automatically explore various chemical descriptor and model fitting methodologies and put forth the best combination for a dataset
      2. Create and organize chemical scaffolds in a hierarchical tree to visualize the data and chemotypes as well as highlight active compounds with heat maps.
      3. Allow users to calculate and analyze fingerprints and properties, and ability to assess how ligand’s electrostatic, hydrophobic,

and steric fields affect biological activity or inactivity.

1. 1. 1. Perform fingerprint-based similarity searching and substructure matching
      2. Convert 2D chemical structures to 3D chemical structures
      3. Provide structure clustering and R-group analysis by similarity based on fingerprints or chemical properties
      4. Construct a model for the relationship between known pharmacological/toxicological activity and 3D structural characteristics of a set of chemicals, such as electrostatic, and hydrophobic fields

using multi-step computational workflows

1. 1. 1. Provide technical training and scientific support on use, and interpretation of computational function and abilities by the software programs.
      2. Ability to assess the 3D shape of chemical molecules and handle very large (millions of compounds) libraries.
      3. Ability to enumerate ligand protonation states
      4. Ability to identify and computationally analyze pharmacophores and calculate quantum mechanical properties of chemicals.
      5. Ability to perform high-performance ligand-receptor computational docking including analyze the energy and properties of a ligand protein interaction.
      6. Provide a protein structure prediction functionality
      7. Offer a cloud-based data and project management cheminformatics platform to enable collaboration with all users that is not available with single machine seat-based installations
      8. Ability for multiple users to share and work on the same computational data projects, results, and reports at the same time in a web-based cloud environment to all users instantly without having to recalculate assessments.
      9. Ability to search existing compound databases using chemical fingerprints.
      10. Compatibility: The computational models of the software to be purchased should be compatible to in- house data for custom- model building.
      11. 12-month standard maintenance is included with upgrades and maintenance of the instance and software.

See Attached Statement of Work