Facilitating Knowledge Management and Collaboration in Metabolite Research
Reports that used to take weeks to compile are now assembled at the click of a button.
ACD/Labs provides a commercial off-the-shelf experiment and reaction based knowledgebase for metabolite identification research. We offer many unique
capabilities in this area that have led to deployments of our solution in both discovery and development DMPK groups in large pharmaceutical companies.
While paper is not the ideal medium for collaboration, scientists working in DMPK research, and specifically drug metabolism, have been forced to use
it as a way to communicate biotransformation data. Conventional electronic lab notebooks (ELNs) lack much of the necessary functionality to be a legitimate alternative.
Our solution allows you to not only create interactive biotransformation maps electronically with great
ease, but also to attach all relevant data directly to individual metabolites. The result is a comprehensive knowledgebase that can be shared within your
organization, and searched in an intuitive manner to help accelerate decision-making.
- Build comprehensive biotransformation maps
- Complex biotransformation maps can be created very easily with our advanced drawing tools. You no longer need to reply on paper
drawings or image files that represent the metabolism of xenobiotics. Include fully elucidated structures and work in progress (where only a part of the
structure may be known with certainty) with Markush structures.
- Use searchable Markush structures to represent all possible metabolites for work in progress
- Markush structures not only allow you to represent the progress of a study with inclusion of ambiguous structures, but also clearly communicate the fine detail that is
known for a structure that has yet to be fully elucidated. Furthermore, in our software environment a Markush structure is treated as a list of
all possible corresponding molecules for searching purposes.
- Help identifying metabolites with advanced processing and chemometrics based on all relevant
analytical techniques (NMR, LC/MS, IR, and more)
- ACD/Labs analytical software provides expert tools for processing, help with interpretation, and structure verification and confirmation.
Our powerful algorithms allow you to objectively study your analytical data. We work with most major instrument vendors to support their data
file formats, offering a standardized environment for analytical data handling. Read about our Metabolite Identification tool for details.
- Interactively link relevant chemical, biological, toxicological, and analytical data to individual
structures in the metabolism pathway
- ACD/Labs' biotransformation ELN allow you to attach/link all relevant data to each metabolite structure. Embedded Word and Excel documents
offer seamless integration of notes and user data. The knowledgebase offers access to live analytical data, far surpassing an embedded picture
of a mass spectrum, or a linked PDF. Access MS, NMR, or any other analytical data to re-process and re-examine within the same interface.
- Generate reports in seconds using templates
- Reporting the vast amount of data that is collected around a biotransformation schema is an extremely time-consuming task. Using customized
scripting, days of work can be reduced to the click of a button to create an automated report in Microsoft Word format or as a PDF. The report can
include all structural information along with formatted analytical data (including spectra and chromatograms if desired), and the scientist's notes,
to provide clear communication.
- Use in silico prediction to help identify metabolic hotspots in your compounds
- Mine, re-examine, and apply the knowledge later in the process, or in an entirely different project
- A major advantage of this system is the creation of a searchable knowledgebase—a data repository that neither fades nor leaves your company.
The database is searchable by a variety of spectral, structure, and text-based queries including chemical shift, fragments, structure, and metabolic mass change.
This type of repository can help answer the question "has someone else seen something similar?" to:
- Speed up the process of interpretation
- Give greater confidence in elucidations and structural ID
- Avoid mistaken elucidations
- Leverage this information to other groups in your organization
- Many groups outside of DMPK research are often interested in the data and knowledge collected around drug metabolism. Once this knowledgebase is
created access can be given to colleagues within the organization (limited by permissions) via ACD/Spectrus Processor or a web-based interface.
Medicinal chemists, for example, can access the knowledgebase to understand metabolic liabilities of similar compounds.