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NCATS ASPIRE Design Challenge 2
Electronic Synthetic Chemistry Portal for Translational Innovation in Pain, Opioid Use Disorder and Overdose
Department of Health and Human Services - National Institutes of Health
Submission Start: 12/31/2018 12:00 PM ET
Submission End: 05/31/2019 12:00 PM ET
SUMMARY OF NCATS ASPIRE DESIGN CHALLENGE 2
Electronic Synthetic Chemistry Portal for Translational Innovation in Pain, Opioid Use Disorder and Overdose
Challenge 2 aims to address the need for a next-generation open source electronic lab notebook (eLN) that collects, organizes and analyzes data relevant to the chemical synthesis and analyses of known opioid and non-opioid-based analgesics, drugs of abuse and molecules used to treat drug abuse into an electronic laboratory knowledge portal for synthetic chemistry (electronic synthetic chemistry portal; eSCP). This challenge requires submission of only a detailed description of the design of the eSCP, not the final working portal. The innovators may use currently available. While the focus of this challenge is on a specific translational problem relevant to pain treatments and drug abuse and overdose, the eSCP should be designed to be generally applicable to any kind of laboratory chemical and biological data collection, recording and analysis of data relevant to any translational challenge, be modular; and well architected for advanced machine learning applications.
The design should address the following judging criteria and will be evaluated based on the potential to achieve these criteria. Winners from this challenge will be strongly encouraged to develop their designs to compete in an envisioned follow-up reduction-to-practice challenge.
Evaluation criteria that reviewers will be asked to address are specified under the "Judging Criteria" tab.
For complete details on the challenge, visit the NCATS ASPIRE Design Challenge 2 details page.
About NCATS ASPIRE Design Challenges
The National Center for Advancing Translational Sciences (NCATS), part of the National Institutes of Health (NIH) is inviting novel design solutions for A Specialized Platform for Innovative Research Exploration (NCATS ASPIRE) Challenges as part of the NCATS ASPIRE Program. The goal of the NCATS ASPIRE Design Challenges is to reward and spur innovative and catalytic approaches towards solving the opioid crisis through development of: (1) novel chemistries; (2) data-mining and analysis tools and technologies; and (3) biological assays that will revolutionize discovery, development and pre-clinical testing of next generation, safer and non-addictive analgesics to treat pain, as well as new treatments for opioid use disorder (OUD) and overdose. The first phase of these prize competitions is implemented through a suite of concurrent companion design challenges that comprises a separate challenge for each of four areas: chemistry database, electronic laboratory knowledge portal for synthetic chemistry, algorithms, and biological assays; and an additional challenge for a combined solution to at least two Challenge areas. At this stage, innovators are expected to submit designs, not final products or prototypes.NCATS envisions following these design challenges with a follow-on, but distinct, final reduction-to-practice challenge, which will aim to invoke further scientific and technological development of the model system. Winners of the design challenges will be invited to present their designs so that, in the envisioned follow-up Reduction-to-Practice Challenge, an open competition, teams will be able to form multi-disciplinary collaborations to advance and integrate the most feasible and promising approaches to the multiple challenges into a single integrative platform. Innovators will be invited to demonstrate final solutions.
The NCATS ASPIRE Design Challenges are part of the of the NIH’s Helping to End Addiction Long-term (HEAL) initiative to speed scientific solutions to the national opioid public health crisis. The NIH HEAL Initiative will bolster research across NIH to (1) improve treatment for opioid misuse and addiction and (2) enhance pain management. More information about the HEAL Initiative is available at: https://www.nih.gov/research-training/medical-research-initiatives/heal-initiative.
NCATS refers to participants in the NCATS ASPIRE Design Challenges as “innovators” because all solutions will require highly innovative approaches to achieve success. Innovators should clearly state how and why the proposed solution would provide significant advances over currently available tools. Innovators may choose to compete in one or more individual challenges to address a single area (Challenges 1-4) or propose a combined solution for at least two Challenge areas (Challenge 5).
For further information send an email to NCATSASPIREChallenge@mail.nih.gov.
Cash Prize Amount: $500000
The total prize purse is $500,000. Up to five (5) winners will be selected.
For details on payment of the prize and for-profit entity matching requirement, visit the NCATS challenge details page.
Innovators must be 18 years of age or older and may participate singly or as part of one or more teams. Teams are not limited in the number of members. Each team must designate a captain who must be a U.S. citizen or permanent resident who is responsible for all correspondence regarding this Challenge. Teams may also merge, collaborate, subdivide or otherwise organize themselves and their members as needed to prepare a solution for this Challenge.
- To be eligible to win a prize under this Challenge, an individual or entity:
- Shall have registered to participate in the Challenge under the rules promulgated by NIH as published in this notice;
- Shall have complied with all the requirements set forth in this notice;
- In the case of a private entity, shall be incorporated in and maintain a primary place of business in the United States, and in the case of an individual, whether participating singly or in a group, shall be a citizen or permanent resident of the United States. However, non-U.S. citizens and non-permanent residents can participate as a member of a team that otherwise satisfies the eligibility criteria. Non-U.S. citizens and non-permanent residents are not eligible to win a monetary prize (in whole or in part). Their participation as part of a winning team, if applicable, may be recognized when the results are announced.
- May not be a federal entity or federal employee acting within the scope of their employment;
- May not be an employee of HHS (or any component of HHS) acting in their personal capacity;
- Is employed by a federal agency or entity other than HHS (or any component of HHS), should consult with an agency ethics official to determine whether the federal ethics rules will limit or prohibit the acceptance of a prize under this Challenge;
- May not be a judge of the Challenge or any other party involved with the design, production, execution or distribution of the Challenge or the immediate family of such a party (i.e., spouse, parent, stepparent, child, or stepchild).
- Federal grantees may not use federal funds to develop their Challenge submissions unless use of such funds is consistent with the purpose of their grant award and specifically requested to do so due to the Challenge design and as announced on Challenge.gov.
- Federal contractors may not use federal funds from a contract to develop their submissions or to fund efforts in support of their submissions.
- Submissions must not infringe upon any copyright or any other rights of any third party.
- By participating in this Challenge, each individual (whether competing singly or in a group) and entity agrees to assume any and all risks and waive claims against the federal government and its related entities (as defined in the COMPETES Act), except in the case of willful misconduct, for any injury, death, damage or loss of property, revenue or profits, whether direct, indirect or consequential, arising from participation in this Challenge, whether the injury, death, damage or loss arises through negligence or otherwise.
- Based on the subject matter of the Challenge, the type of work that it will possibly require and an analysis of the likelihood of any claims for death, bodily injury, property damage or loss potentially resulting from Challenge participation, no individual (whether competing singly or in a group) or entity participating in the Challenge is required to obtain liability insurance or demonstrate financial responsibility in order to participate in this Challenge.
- By participating in this Challenge, each individual (whether competing singly or in a group) and entity agrees to indemnify the federal government against third-party claims for damages arising from or related to Challenge activities.
- An individual or entity shall not be deemed ineligible because the individual or entity used federal facilities or consulted with federal employees during the Challenge if the facilities and employees are made available to all individuals and entities participating in the Challenge on an equitable basis.
- By participating in this Challenge, each individual (whether participating singly or in a group) and each entity grants to NIH an irrevocable, paid-up, royalty-free nonexclusive worldwide license to reproduce, publish, post, link to, share and display publicly the submission on the web or elsewhere. Each innovator will retain all other intellectual property rights in their submissions, as applicable.
- NIH reserves the right, in its sole discretion, to (a) cancel, suspend or modify the Challenge and/or (b) not award any prizes if no entries are deemed worthy.
- Each individual (whether participating singly or in a group) or entity agrees to follow all applicable federal, state and local laws, regulations and policies.
- By participating in this Challenge, each individual (whether participating singly or in a group) warrants that he or she is the sole author or owner of or has the right to use any copyrightable works that the submission comprises, that the works are wholly original with the innovator (or is an improved version of an existing work that the innovator has sufficient rights to use and improve) and that the submission does not infringe any copyright or any other rights of any third party of which the innovator is aware. To receive an award, innovators will not be required to transfer their intellectual property rights to NIH, but innovators must grant to the federal government a nonexclusive license to practice their solutions and use the materials that describe them. This license must grant to the United States government a nonexclusive, nontransferable, irrevocable, paid-up, royalty-free license to practice or have practiced for or on behalf of the United States throughout the world any invention made by the innovators that covers the submission. In addition, the license must grant to the federal government and others acting on its behalf a fully paid, nonexclusive, irrevocable, worldwide license in any copyrightable works that the submission comprises, including the right to reproduce, prepare derivative works, distribute copies to the public and perform publicly and display publicly said copyrightable works. To participate in the Challenge, each innovator must warrant that there are no legal obstacles to providing the above-referenced nonexclusive licenses of the innovator’s rights to the federal government.
- Each individual (whether participating singly or in a group) and entity participating in this Challenge must comply with all terms and conditions of these rules, and participation in this Challenge constitutes each such innovator’s full and unconditional agreement to abide by these rules. Winning is contingent upon fulfilling all requirements herein.
- By participating in this Challenge, each individual (whether participating singly or in a group) agrees to allow NCATS to publicly display (e.g., on websites) solution abstracts, as submitted by innovators in the submission package.
- By participating in this Challenge, each individual (whether participating singly or in a group) assures NCATS that any data used for the purpose of submitting an entry for this Challenge competition, were obtained legally through authorized access to such data.
Basis upon Which Submissions Will Be Evaluated
A panel of federal and non-federal reviewers, with expertise directly relevant to the Challenge, will evaluate the solutions based on feasibility and ability to achieve the criteria listed below. The solutions and evaluation statements from the technical panel will then be reviewed by federal employees serving as judges, who will select the Challenge winners, subject to the final decision by the Award Approving Official. The NCATS will provide feedback from the technical experts and judges to the winners and non-winners on their respective submissions.
The points assigned to each set of evaluation criteria are guidelines from NCATS to suggest which scientific milestones are of emphasis and interest to the Center. All winners are highly encouraged to participate in future NCATS ASPIRE Reduction-to-Practice Challenges that NCATS is planning.
Only complete submissions will be reviewed.
Challenge 2. Electronic Synthetic Chemistry Portal for Translational Innovation in Pain, Opioid Use Disorder and Overdose. In order to enable further access into the currently unexplored biological space relevant to treatment of pain and/or drug addiction and overdose, this second Challenge rewards and spurs solutions to the development of next-generation, open source electronic laboratory notebook (eLN) that would serve as an electronic synthetic chemistry knowledge portal (eSCP) and allow for real-time molecular design hypothesis generation and unbiased data collection during the synthesis planning, execution and analysis while providing a strong and comprehensive contextual analysis to biological testing data of experimental targets and currently known pain drug comparators. This Challenge requires submission of only a detailed description of the design of the eSCP, not the final working portal. The innovators may use currently available open source eLNs and modify them to meet the Challenge’s requirements. The ultimate goal is to effectively utilize data and outcomes from both positive and negative synthetic chemistries for future discovery and development of novel structures and chemistries of relevance to the treatment of pain and opioid use disorder. The eSCP is expected to be modular or flexible to accommodate additional features if required and to provide external control mechanism (e.g., API or CLI). All data entries, including chemical structures, should be in a format that can be easily ported to advanced machine learning algorithms and/or downstream analytical applications.
Evaluation Criterion 1: Impact and Innovation (20 points)
- Did the team identify potential roadblocks and suggest additional expertise it would utilize to facilitate resolution of roadblocks to implementation?
- To what extent is the proposal innovative — that is, to what extent does it involve a novel eSCP or an approach that significantly upgrades and appropriately modifies an existing eLN?
- Has the innovator or team of innovators demonstrated that appropriate expertise was utilized during development of the design?
- Have the innovators consulted potential user laboratories with regard to the kind, depth and breadth of data the users desire to have in an eSCP, data standards and formats?
- How well have innovators optimized the molecular design capabilities of the platform to advance the highest-quality hypothetical attributes of target molecules and their proposed synthetic execution plan?
- To what extent will the data collected enable further mechanistic understanding that is essential to control and optimize chemical reactions so that byproducts are reduced, yields are increased and reaction specificities are improved?
- Is the eSCP designed to utilize high-quality data from both positive and negative experiments for future discovery and development of novel structures and chemistries of relevance to the treatment of pain and opioid use disorder?
- Have the innovators adequately described how the eSCP’s application will be demonstrated in laboratories in the envisioned follow-up NCATS ASPIRE Reduction-to-Practice Challenges?
- While the focus of this Challenge is on pain-related drugs, to what extent is the eSCP designed to be adaptable to collect any kind of chemical and biological data relevant to any future translational Challenge?
- Are all deposited data, including chemical structures, in a format that can be easily accessible to advanced machine learning algorithms and/or applications?
Evaluation Criterion 2: Data Collection, Analysis and Integration (20 points)
- How well does the eSCP parse reaction information to include precise, unambiguous ontological annotation and reaction role descriptors (e.g., solvent, catalyst, other specific additive roles, etc.)?
- How well is this information organized — for example, is this information organized in a manner to provide comprehensive reaction analytics (similar but not limited to breakdown of reaction types represented; most commonly used reagents and catalysts; time-related patterns associated with reaction development, including reaction networks that summarize typical reaction steps and reaction pathway associations with common intermediates or final targets)?
- Are reactions atom mapped or sequenced in a manner to allow use in retrosynthetic applications or reaction templating?
- How does the proposed solution permit the broad-scope assessment of the database around the technology or methodology used (e.g., C-H activation, photochemistry, etc.) or highlight the overreliance on specific transformations (e.g., Suzuki reaction)?
- How effectively and intuitively are the data collected and presented during the work process?
- How extensible are the data structures (e.g., is it possible to collect more than one measurement in a set of conditions or parameters)?
- How rigorously is reaction information parsed and annotated?
- What chemical representation and data storage standards are used?
- How precisely and systematically is reaction ontology being captured?
- What provisions are included for executing reaction analytics (similar but not limited to top reagents used that week with total amount used; rank order listing of reaction types run, by yield or popularity; number of new compounds synthesized/registered; etc.)?
- How well does the solution provide a customizable analytics dashboard to follow any number of metrics across the entire eSCP (similar but not limited to total reactions that day, total users active, number of compounds submitted to biological assays, etc.)?
- How is chemical yield information captured?
- How are reaction entry errors captured and corrected?
- How well is reagent selection and inventory management integrated?
- How well is parallel experimentation implemented?
- What methods exist for importing and exporting chemical information as well as reaction design and execution criteria, and what data formats are supported?
- How efficiently can experiments be designed, entered and annotated?
- What provisions exist for applying custom business rules (e.g., requirements for initiating or closing out an experiment)?
- How well can the eSCP be controlled by or operated from another application (i.e., is a fully documented API or CLI provided)?
- How well are experimental success and failures tracked?
- To what extent does the eSCP facilitate validation and reproducibility of experimental data?
- How are upgrades to the modular eSCP expected to be applied?
- How well can the eSCP integrate chemical data with those from biological screening assays?
- What rigor is applied to the capture and storing of data, and what tools are provided to examine the data integrity? (That is, are reagents appearing in the right rows in a consistent fashion? Can the eSCP distinguish or make alerts when solvents, reagents or catalysts are omitted? Is reagent container identification included or captured? Are the data well ordered such that when the same reagent shows up in multiple reactions, it shows up in the same relevant row in the database?)
- What methodology is present in the eSCP to allow for a plug-and-play template format that can be used to record, extract and report the data?
- How easy is it to extract the data from the eSCP document and record in database tables with appropriate metadata suitable for mining and analysis with advanced machine learning applications?
- How well does the eSCP integrate retrosynthetic tools, machine learning and computational chemistry tools in a manner that facilitates future upgrades and additional links to bioassay data and related chemical structure and synthesis information?
Evaluation Criterion 3: Accessibility and User-Friendliness (10 points)
- Is this an open source eSCP solution?
- How appealing are user interfaces, and how well are they designed for intuitive use?
- How well would the eSCP facilitate intra- and inter-laboratory connectivity and intra- and inter-laboratory reproducibility?
- To what degree is the eSCP’s interface user-friendly and in a form that reduces training and increases user acceptance?
- How well are non-routine documentation options included in the eSCP (e.g., tables, textboxes, formulas, etc.)?
- Is the eSCP designed to be remotely accessible (e.g., off-site computers or mobile devices)?
- Does the design of the eSCP include documentation and management of laboratory chemical/sample inventory, equipment management, usage and label printing and barcodes?
- How well is the problem of multiple terminologies dealt with (e.g., are dictionaries included)?
How To Enter
- View the "Solution Submission Instructions and Template" section of the NCATS ASPIRE Design Challenges details page.
- Create an account on Challenge.gov, or use an existing account, to submit your solution, including all information required in the application template.
- Use the Submission Template to format your submission.
- Submit your proposal by NOON Eastern time on May 31, 2019.