Upload and store your compound structures and associated data with a simple step by step guide.

• Drag and drop upload of CSV or Excel files
• Choose identity (compound name, CASRN)
• Create and configure standardized headers
• Add data to available headers automatically
• Choose to store or plot uploaded data

Organize your compounds and associated data -add annotations, meta-data and keywords for simple retrieval, review and comparison. Save time searching for compounds or SAR series of interest.

• Arrange compounds by various descriptors
• Filter and sort by field (e.g., target, disease)
• Rapid search to find compounds of interest
• My Favorites – group selections of compounds
• Visual tools for structure and data comparisons

Visually transform compound data into decisions

Automated ML analysis provides earlier safety predictions of new compounds or SAR series from data generated by high quality phenotypic screens offered by AsedaSciences. Results are transformed into elegant visualizations for rapid decision making across the organization.

• Single location for integrated data storage
• Automated visualization of complex data sets
• Translate complex data into simple decisions
• Democratize access to compounds and data

Integrated compound drawing and editing tool‍

Easily add, name and save structures to your private and secure area of the database.

• Copy and paste SMILES
• Drag and drop Mol or SDF file
• Draw your own structures
• Add, save and modify to create SAR series
• Details page generated for each new compound

Add new users to an organization to share data  ‍

Remove the data silos – easily add users to your account as an administrator in order to securely share compounds and associated data across an organization or within a collaboration.

• Easily add new users to an account
• Multiple data repositories for each user
• Share knowledge across an organization or collaboration
• Compound wins/losses improve learning

Using the past to help guide the future

‍AsedaSciences and our partners are building extensive libraries of biological fingerprints for thousands of historical compounds run through our phenotypic screens. These annotated libraries are available for comparison.

• Over 3,000 compounds for comparison
• On-market, discontinued and withdrawn drugs
• Industrial and Agricultural chemicals

One location for all compound information

‍Every compound housed in the 3RnD database has a details page with standardized fields. Ensure all proprietary compound information across your organization is standardized and easy to locate.

• Standardized fields for data organization
• Fields for chemistry, biology and toxicology
• Ability to add custom data or information fields
• Combine all of your in vitro and in vivo data
• Designed for empowering AI / ML analysis

Designed for everyone to use ‍

Many graphing and plotting tools are either difficult to use, require centralized expertise or need a separate application. 3RnD alleviates these issues by integrating intuitive graphing and plotting tools designed for everyone to use, saving time.

• Upload and store any data for plotting
• Dose response curves and calculations
• Thumbnail images for easy plot ID and retrieval
• Download publication quality images
• Customizable features and colors

Upload and compare your own compounds to a large, diverse and expanding library of annotated historical and on-market compounds. Improve R&D productivity using safety history from compounds of the past, to help guide better design decisions for the compounds of the future.

• Nearest neighbor similarity comparisons
• Similarity based on structure (Tanimoto)
• Similarity based on biological fingerprints
• Over 3,000 compounds for comparison

Locate desirable kinase inhibitor profiles in minutes

‍Kinome profiles with large compound numbers or series can be difficult to analyze, requiring days, weeks or even months to locate compounds of interest for progression. The Kinome Universe was designed to reduce this exercise down to minutes.

• Upload and visualize your kinome screens
• Nearest neighbor similarity comparisons
• Choose primary target inhibition requirement
• Filter for up to 8 secondary off-targets
• Color coded identification of desired profiles

Prevent late stage attrition

‍Identifying safety risk for compounds earlier in the R&D process can help the selection, prioritization and progression of safer compounds. This in turn reduces animal use, shortens timelines and helps prevent late stage attrition, improving productivity.

Order compounds and phenotypic screens

‍³RnD has an integrated ecommerce portal and shopping cart where you can conveniently order compounds and phenotypic screens directly from within the platform.

• A large library of compounds
• AsedaSciences phenotypic screens
• Biomimetics screen (HPLC)
• Tanguay lab zebrafish screen
• Compound QC for purity (UPLC)
• Manage ³RnD subscriptions
• Other 3^rd Party NAMs (post validation)

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Order nearest neighbor compounds

When exploring the nearest neighbors of your compounds based on structure or biological fingerprint within 3RnD, you can also order those compounds from directly within the platform. AsedaSciences has partnered with Cayman Chemical to provide the ability to purchase chemicals from their large library directly within the various visualization tools. Have the convenience and time savings of selecting, purchasing and then storing the information for nearest neighbor compounds from within a single platform.

New Approach Methodologies (NAMs)

‍High quality data from reproducible, high content, phenotypic screens is critical for accurate machine learning (ML) driven predictions of compound toxicity risk. Integrating well validated NAMs, both our own and through partners, is our focus.

• Extensive validation of screen performance
• Well validated New Approach Methodologies
• Compound libraries with biological fingerprints
• Large, manually curated ML training sets

Estimation of in vivo distribution of drug discovery compounds

Chromatographic profiling of chemical analogs by measuring their non-specific binding to proteins and phospholipids, can be used to model in vivo distribution and select compounds with the desired in vivo behavior, providing an early estimate of the therapeutic dose and drug efficiency. A balanced potency and chromatographically determined membrane and protein binding ensure the selection of compounds with the highest probability to show the desired in vivo distribution behavior for efficacy and reduced toxicity. This in turn helps with the earlier selection of scaffolds or analogs in an SAR series with reduced risk to human safety.

This approach was pioneered by Dr. Klara Valko and is now routinely used across the industry. AsedaSciences has partnered with Dr. Valko to provide these services out of the UK and USA.

Importance of compound purity for data quality

‍Small amounts of degradation or transformation products can have profound effects on the results from phenotypic screens. While the parent compound may be non-toxic to cells, degradation products can be highly toxic, causing a phenotypic response that can cloud the final classification. Unknown characteristics of compound purity due to inherent instability of the molecule, shipping logistics or stability in the screening medium, can have profound effects on screening results and data quality.

AsedaSciences is providing a compound QC service, using UPLC and GCMS, to ensure your results are due to your parent compound, not from impurities or transformation products of the parent compound. These services are conveniently offered through 3RnD.

Improving reproducibility in Life Science research

SciScore is a 3^rd Party, cloud-based, software application that uses Natural Language Processing (NLP) to assess, grade and score the scientific rigor of materials and methods sections for scientific publications. It is designed to help researchers maintain high quality standards and improve the reporting of their methods sections prior to submission, helping to increase the reproducibility of science. A higher SciScore helps improve publication quality, leading to a speedier review process. The SciScore application is conveniently accessible through 3RnD, or directly from sciscore.asedasciences.com