Author: Barry Bunin, PhD
Chemical and Biological Registration systems can be useful IT tools in the arsenal of labs that are looking to streamline their workflows. As the name implies, registration systems are designed to help track the different chemical or biological entities used for experiments, as well as new ones created in the lab as intellectual property. A core function of registration systems is the ability to generate (or mirror) unique identifiers that unambiguously identifies each entity and batch combination. Among other functionality, these systems support the ability to capture information on complex chemical and biological molecules including details about their structure, various physical and chemical properties, and assay testing data.
Broadly, entities that can be registered fall into two categories: 1. chemical molecules and 2. biological entities. Some registration systems specialize in handling one category, while others are designed to accommodate both.
Chemical Registration: include tools for entering individual compounds and groups of compounds, searching for compounds by structure, and for assigning unique identifiers for each compound that comes into the lab. These systems include functionality for establishing and showing relationships between individual compounds and families of compounds, and for linking compounds to associated screening data in the lab. Moreover, chemical systems are a step up from some chemical databases which simply store the molecule without some of the more fine-grained details about stereochemistry or associated screening data.
Biological Registration: offer functionality that lets users define, register, query, and report on biological entities including proteins, enzymes, antibodies, DNA, RNA, cell lines, plasmids, proteins, siRNAs, and protein-drug conjugates. It also includes tools for managing relationships between biological entities, collecting details on individual entities such as protein expression information, and generating chemical representations of entities where possible.
General benefits of registration systems include the following:
Specific benefits of Chemical Registration Systems include:
Specific benefits that Biological Registration Systems include:
There is a broad range of commercial solutions on the market offering entity registration functionality. As with many commercial solutions, vendors may include additional, bespoke functionality and features in their systems. In most cases, these systems can be easily integrated with existing lab infrastructure including inventory software such as Electronic Laboratory Notebooks and Laboratory Information Management Systems, and some may even offer APIs that can automate certain data management workflows, achieving even greater time-saving.
Available solutions in the market include:
Spreadsheets have their uses. And they may seem like a viable option for tracking your labs' entities. But they are limited and as the list of compounds and/or biologicals grows, spreadsheets become less effective. Furthermore, spreadsheets were not created with chemists or biologists in mind. As such they do not have the capacity to properly draw and display chemical structures nor sequences.
It also means that researchers may need to use separate solutions to handle their research entities. For example, they might use a spreadsheet for the names of chemical compounds, and then a separate drawing tool to create the structures. It is a workable solution, however it increases the risk of errors and wastes precious time. Moreover, within Excel, these structures are saved as static images that offer little to no interactivity. Lastly, while it may be possible to program Excel functions that perform various chemistry-related calculations, this takes work and requires a level of expertise that may be beyond most labs' capacity.
LIMS and ELNs are sample registration and tracking systems. Given the purpose for which they were designed, they offer some similar benefits and features that chemical and biological registrations systems do, albeit primarily at the sample level.
The range of functionality that LIMS and ELNs offer may include unique identifiers for samples, chain of custody, custom reporting functionality, role assignment, task management, electronic signatures, supply management, instrument maintenance, customer invoicing and billing, and much more. These systems also offer similar benefits including:
The difference comes down to their specificity. As mentioned at the start of this article "A core function of registration systems is the ability to generate (or mirror) unique identifiers that unambiguously identify each entity and batch combination." Registration systems are built to handle not just the entities themselves but also their structures, sequences and generation of unique registration numbers, and to link these entities to any associated screening data. LIMS and ELNS, unless they are integrated with a registration system, don't generally include this kind of functionality.
The decision to invest in a registration system is one that each lab needs to make individually. If your lab works with large quantities of diverse compounds and/or biological molecules, or works with mixtures of compounds, then an out-of-the-box (ideally web-accessible) system is often a worthwhile investment in your research informatics portfolio. It is important to note here that some labs may have the expertise to build their own systems or use an existing open-source option. However, these options come with some drawbacks including sole responsibility for programming the system, maintenance (often the majority of the overhead over time), ensuring regulatory compliance, software updates and patches, and implementing adequate security.
For labs that are considering purchasing a system, here are a few things to think about:
Being able to quickly glean insights from data and improve productivity is both important and achievable with the right technology solutions. Across industries, Chemical and Biological Registration Systems add significant value to labs working with large numbers of chemical and biological entities and associated data. As part of a larger suite of research informatics tools, these solutions improve operational efficiency, reduce the risks of human error, save time, and ensure the integrity and legacy of your work.
This blog is authored by members of the CDD Vault community. CDD Vault is a hosted drug discovery informatics platform that securely manages both private and external biological and chemical data. It provides core functionality including chemical registration, structure activity relationship, chemical inventory, and electronic lab notebook capabilities.