October 8, 2024
Chemical registration is the most critical part of your discovery engine. If you are working without a chemical registration system (or avoiding your unwieldy legacy solution), you may be missing the full value of your data – wasting time and money. CDD Vault harmonizes your compound collection and ties it to your screening data, allowing you to track screening results across compounds and families of compounds.
The Importance of Chemical Registration
Chemical registration is an essential system to ensure every compound you work with is identified uniquely. This single central source of identity should be used by everyone (and by all other systems) so you never lose track of exactly what compound was tested.
Equally important is the chemical registration’s function to detect and link duplicates: Compounds may come in a different salt form, which could be considered a new batch of the same compound. A good chemical registration system will alert you if you have already tested a compound before you buy more or spend time screening it again in a slightly different form.
So just like a library needs to keep track of its books, you need to organize and track your compounds:
- You need to know if multiple lots exist in order to average biological responses from multiple assays.
- You need to know if you are registering the same compound with a different salt, or simply just a new lot of the same compound.
- You need to be able to search your compounds by substructure and similarity.
These capabilities are simply not possible if you keep track of your compounds in a flat file (e.g. SD file or a spreadsheet with SMILES strings).
Chemical Registration Using CDD Vault
Chemical registration in CDD Vault makes all this and more possible:
If working with a legacy registration system has become overly burdensome or you are having difficulty approaching this new problem yourself, CDD Vault can be extremely valuable. CDD Vault provides chemical registration that is simple enough to figure out the first time, and versatile enough to handle anything you can throw at it. And because it is built with a modern architecture in a hosted-cloud environment, you’ll have access to all your compound data at any time from an easy to use web interface.
CDD Vault makes chemical registration easy
- Flexible input formats (no SD file required, SMILES strings are OK)
- Interactive registration allows real time mapping of fields rather than manual batch processes prone to error
- Business rules for registration are automatically applied (different sources and formats are harmonized)
- Simple enough for all your scientists to register their own compounds within their existing workflows
For every new compound entered, CDD Vault automatically calculates the physical properties, strips away any salts or solvents of crystallization, and creates a new unique ID or links to existing records (batch and lot information are automatically tracked). By registering new compounds, you make them available throughout CDD Vault for mining and analysis of screening results, for Structure Activity Relationship (SAR) studies, and for sharing with collaborators.
Learn more about chemical registration and the other benefits of CDD Vault.
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