Introduction
We are excited to showcase an integration between MARA by Nanome and Collaborative Drug Discovery (CDD Vault).
In this blog, we delve into a common workflow for drug discovery researchers. We break down the steps to leverage an online hosted database and the conversational interface MARA provides.
An example workflow
When handling large data sets, choosing the right tools is essential for efficient data management and analysis. CDD Vault is a prime example of powerful data management software tailored for the purpose of aiding in drug discovery research. It serves as a comprehensive, centralized repository for all your research data, offering seamless integrations through their API. As illustrated in the GIF below, CDD Vault excels at intuitively organizing chemical structures and biological study data, making it an invaluable resource for researchers.
Import CDD Vault data into MARA
A standout feature of this integration is the harmonious flow that allows you to access data from CDD Vault directly within MARA, enabling you to apply your custom workflows effortlessly. By simply writing a natural language prompt in MARA, you can securely retrieve data from your saved workspace in CDD Vault—provided you specify the file name, project name, and vault name. This streamlined process ensures that your research data is always accessible and ready for further analysis.
Modify your specified data through simple commands
Once your data is within the MARA ecosystem, you can continue to use natural language to communicate with MARA for it to perform specific, deterministic tools and subsequent workflows on your data.
Break down the molecules into R groups by decomposing them around a common core fragment, usually represented as a SMILES string. This process generates data tables that organize your molecules based on their distinct R groups, enabling easier analysis and comparison.
Once you have separated your fragments, search through them to easily isolate your molecules of interest.
Once you have found your fragments of interest, connect them to the SMILES string scaffold of your molecules
Export updated data from MARA back into CDD Vault
Once you have completed your work in MARA, you can export content right back to CDD vault for further sharing and analysis!
Summary
MARA can help simplify enterprise scientific workflows and it can easily integrate with internal tools and databases. This blog showcases just one example of what you can do when you combine the power of MARA and CDD Vault.
Learn more about CDD Vault here and sign up to try MARA yourself here.
For more information about MARA contact, or to enquire about enterprise deployment, talk to our team (hello@nanome.ai).