Compound Registration
Normalize, check, validate and register your chemical compounds.
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Summary
Streamline your chemical decision-making processes
Compound Registration compares the uniqueness
of new small molecules against those already stored in your database.
It then kickstarts a decision workflow based on your configured
business logic.
The system includes a database (the registry), which stores the
relevant structural and accompanying information. Compounds pass
through normalization, validation and quality check before
registration. If issues can’t be fixed automatically, they fall
into a staging area for manual intervention. Upon successful
registration, you can store the compound in a three-level hierarchy. |
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Features
Register compounds individually or in bulk
Add new compounds one-by-one through the web-based registration form or in bulk via the upload page. The system handles single and multi-component structures
(two or more independently registered components) with all the
validated custom data fields. It supports alternates, mixtures,
formulations and polymers.
You can access the registration system from other applications. The publicly available web service API makes integration (typically with an ELN) straightforward, but the service is also accessible via KNIME and Pipeline Pilot workflow tools.
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Features
Validate and check unique structures
Compound structures go through a series of standardization, validation
and quality checking steps before registration. These include valence
error checks and auto-fixes for representation issues.
You can also validate external IDs and other specified data based on
your unique business logic. Compounds that don't pass the validation
phase or can't be fixed automatically fall into the Staging Area for
manual revision.
After validation, the system compares newly submitted chemical
structures with the records in the registry. Match types include exact
matches, stereoisomers, tautomeric structures and their combinations.
If a structure is unknown or only partially known, the system fills
gaps with Chemically Significant Text (CST).
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Features
Store compounds in a hierarchical structure
The system stores registered compounds in a
three-level hierarchical structure of parents, versions and lots (or
batches). In this construction, a version may describe an isotopic or
salt/solvate variation of a parent, while a lot may represent different
production batches of a version.
Salts and solvates are managed in a dedicated dictionary. You can
easily specify salts and solvates along with their appropriate
multiplicity during the registration, or extract it from the submitted
chemical structure.
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Features
Amend registered entities
Your authorized users can
alter the molecular structure or data of a compound in the registry,
stored on different hierarchy levels. The amendments you commit to the
registry are fully audited. You can also request a complete data
history for selected entries.
Read more about amendments
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Features
Deploy, configure and integrate with ease
The Compound Registration system can be deployed to a web server as a typical web application. The publicly available REST API enables simple integration into an existing IT environment. The registration database currently supports PostgreSQL RDBMS, Oracle or MySQL RDBMS and utilizes JChem tables and additional relational tables for capturing the data.
To
enhance the integration capability with downstream databases and
processes, Compound Registration offers a publishing engine to mirror
its content in flexible formats (downstream RDBMS, xml, sdf).
You
can configure large parts of the internal business logic to facilitate
easy adoption and comply with your corporate business rules. The system
offers a web interface for all the exposed configuration options. It
also provides typical authentication modes, as well as a combination of
role-based access control and permission handling based on project
memberships.
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