Universal Chemical Library

[GENERAL] Summarize your solution to the problem.

We will create a single extensible library of chemical compound models and a platform for working with them based on our molecular simulator and the Cardano network.

[GENERAL] Summarize your relevant experience.

We have created NanoLab, a realistic simulator for designing and studying molecular structures, testing their behavior and exploring their properties interactively.

[GENERAL] Requested funds in USD.

[IMPACT] Please describe your proposed solution.

We wanted to integrate chemical data, information and knowledge at levels from basic science of chemistry to the applied developments in the modern chemical industry (including synthesis pathways and chemical plant process design and management), the pharmaceutical industry (from high throughput drug screening, to AI-assisted drug development and ultimately the drug candidate management throughout the regulatory and marketing processes), and the emerging nanotechnology industry (from exploratory research and design of nanoparts to complex engineering of nanomachines).

These goals cannot be achieved using a monolithic software system such as a simulation package, a 3D viewer or a CAD due to inherent complexity and unpredictability of R&D. Hence, a distributed platform unifying disjointed data is needed.

Since our main goal is to simplify the work of chemists, nanotechnologists, and drug makers, our objectives include creating a single chemical substance model, introducing blockchain-enabled ownership of chemical structures and designing a crowdsourcing bounty-based system for DeR&D.

[IMPACT] Please describe how your proposed solution will address the Challenge that you have submitted it in.

This will expand the influence of Cardano, making it a platform for students and professionals in the fields of chemistry and molecular physics. Later, Cardano can be used by the majority of the STEM community as a platform to validate discoveries or inventions, to peer-review and evaluate research by the community. The chemistry library could become a big part of Cardano's infrastructure and attract a huge number of interested users.

[IMPACT] What are the main risks that could prevent you from delivering the project successfully and please explain how you will mitigate each risk?

It is difficult to calculate the budget and time, estimates are approximate, since the entire global community has very little experience in integrating VR/3D and Web3 software.

We are going to reduce this risk by contacting specialists who have already carried out similar collaborations (Metaverse and Web3, Games and NFT, etc.), getting their advice on architecture and calculations, and getting acquainted with best practices.

[FEASIBILITY] Please provide a detailed plan, including timeline and key milestones for delivering your proposal.

We have provided most of this information, with full details of requested finances and examples of how the simulator works, in the attached files.

Our approach, however, can be summarized as follows:

·       A full taxonomy of chemical constructs will be created that describes our data structure

·       All these objects will be stored on the Cardano blockchain

·       We will support molecular modeling of chemical reactions with our own algorithm

·       Smart contracts will be designed to describe tasks/problems/quests in a distributed innovation system

·       VR and 3D visualizations will be produced for all objects

·       VR will allow exploration of potential molecular space (and the blockchain space)

[FEASIBILITY] Please provide a detailed budget breakdown.

The cost of integrating NanoLab with the Cardano system:

Creation of a system for distributed storage of chemical data based on the Cardano platform - 48 000, 4 months

Transfer of information about known particles, compounds, bonds of particles and reactions to the system - 5 760, 3 months

Porting our simulation algorithm to the Cardano system - 3 000, 1 month

VR and 3D visualizations will be produced for all objects - 2 500, 2 months

Development and implementation of a copyright system for chemical compounds using the first-to-invent principle - 10 000, 1 month

Development and implementation of a system for tracking the use of chemical compounds to exercise copyright - 4 500, 3 months

Creation of a Bounty system for DeR&D projects - 2 000, 3 months

Designing smart contracts to describe tasks/problems/quests in a distributed innovation system - 24 000, 2 months

Presentation and PR - 1 000, 3 months

Management - 16 000, 4 months

Maintaining the functioning of social networks and platforms for community communication - 1 500, 3 months

The cost of improving the NanoLab program:

simulation algorithm improvement:

expansion of functionality for all chemical elements - 4 200, 6 weeks

development of test cases (literature review) - 1 400, 2 weeks

testing a physical model in Panda3D/Python - 700, 2 weeks

implementation of the atom model from the new algorithm (AMMO 2.0) in Unity - 1 400, 2 weeks

porting of the simulation algorithm to C# and Unity - 1 400, 2 weeks

testing and debugging a new algorithm - 700, 2 weeks

rendering and visualization improvement:

visualization based on the new model of atoms (from the AMMO 2.0 algorithm) - 1 400, 2 weeks

enhanced visualization and animation - 1800, 3 weeks

development of realistic orbital models - 700, 1 week

implementation of electronic clouds with animation - 1000, 2 weeks

displaying additional information - 1 400, 4 weeks

testing and debugging a new design - 700, 2 weeks

Basic UX flow for educational and scientific work:

scripts, puzzles, molecular info, achievements, save / load - 2 800, 6 weeks

[FEASIBILITY] Please provide details of the people who will work on the project.

Danila Medvedev - Lead developer, futurologist, nanotechnology enthusiast

medvedev@transhuman.ru

speakers.openexo.com/speakers/danila-medvedev/

Dima Danylevych - entrepreneur, developer, crypto investor

ddan83@gmail.com

Alexander Olikevich - author of the mathematical basis of the physical simulator

Arina Zabelina - manager, assistant

zabelinaarina2020@gmail.com

We also plan to hire developers with relevant work experience as the project progresses.

[FEASIBILITY] If you are funded, will you return to Catalyst in a later round for further funding? Please explain why / why not.

No, we are not planning to.

There is a possibility that additional funding may be needed, but it is not high.

It depends entirely on the already described risks of unforeseen problems with the combination of blockchain platform mechanisms with a simulator.

[FEASIBILITY] Are you or any member of your team working on any other proposals in this Fund9?

[FEASIBILITY] Are you or your team working on any other proposals from previous Funds?

[AUDITABILITY] Please describe what you will measure to track your project's progress, and how will you measure these?

After a successful launch, it makes sense to look at such indicators as the number of users, scientific projects or institutes interested in using the system, the number of chemical compounds made using the platform.

In the early stages, as described, we are going to track the achievement of milestones indicated in the budget calculations.

[AUDITABILITY] What does success for this project look like?

The existence and constant replenishment of the library of interactive models of atoms, molecules and molecular structures based on the blockchain, as well as the widespread use of this system for the development, patenting and research of chemical compounds.

[AUDITABILITY] Please provide information on whether this proposal is a continuation of a previously funded project in Catalyst or an entirely new one.

This is a completely new proposal.

Sustainable Development Goals (SDG) Rating

Our project belongs to the goals numbered 9 12 17.