Scientists at Pfizer Groton ARD explain how they have used ChemOffice WebServer to make drug degradation information available to all researchers
With chemicals companies growing larger and even going global, it has become extremely important to control and organise all the information accumulated in day-to-day research - to avoid duplication of effort and concentration of knowledge in one place.
ChemOffice WebServer is one tool that can help organisations collaborate and share information.
Scientists at Pfizer Groton ARD explain how they have used ChemOffice WebServer to make drug degradation information available to all researchers.
Scientists at Pfizer Groton ARD have gathered valuable drug degradation information for years, recording it in staff reports, lab notebooks, and regulatory documents.
It was difficult to make this paper-based information available to analysts, process chemists and formulators, and searching through documents was inconvenient.
The Degradation Resource Group at Pfizer Groton ARD envisioned a comprehensive Windows-based program to manage drug degradation information.
They wanted to share this information over the Pfizer internal network with other Pfizer Groton departments as well as other Pfizer global sites.
After significant research into various software products, CambridgeSoft's ChemOffice WebServer was selected as the optimum software product to accomplish the degradation database goals.
The overall goal of the project was to transfer degradation results into one organised record per active pharmaceutical ingredient (API).
Degradation studies using the following conditions: acid/base, oxidation, thermal/humidity and photostability, yield multiple degradants per API; therefore, the ability to store multiple degradant structures in one record (organised by condition) and having structure searchable software was critical to the success of the database.
With the structure searching ability, an analyst can search on a new API structure or certain functional groups to find out what degradation chemistry is already known, allowing for a minimisation in duplication of effort and streamlining additional experiments. CambridgeSoft's ChemOffice WebServer software could easily accomplish this goal with the added advantage of allowing global Pfizer access through the Pfizer internal network.
To go one step further, for each degradant/condition, another useful feature was to incorporate proposed degradant formation from kinetic data and condition.
With this database, clicking on a mechanism button for each degradant allows the user to open a ChemDraw record detailing a mechanism scheme capturing this understanding of formation.
ChemOffice WebServer is a web-based extension of CambridgeSoft's popular ChemOffice desktop chemistry software suite.
It enables the creation of chemically smart databases - that is, databases that store chemical structures and allow structure based as well as text searching and serves or publishes them to networked desktops.
Individual workstations use the ChemDraw plug-in to add chemical intelligence to the web browser, making it possible to submit structural queries and view chemical structures, which can then be copied and used in other applications.
The drug degradation project was conceived to address certain key goals: Improve communication - converting to a central electronic database offered enhanced information sharing within ARD and other Pfizer departments.
Minimise duplication of effort - making information widely available saves scientists time and avoids the possibility of repeating experiments that have already been performed.
Establish a proactive approach to drug stability - a database that provides easy access to stability information results in less re-work on stability, and proactive formulation development.
Predict problems - the database can help alert scientists to potential problems at early stages in their analysis.
Identify trends in data - as information accumulates in the structure searchable database, it offers the possibility of discovering trends with a certain class of compounds/functional groups, further improving scientists' ability to plan their research.
Additionally, there were operational requirements for the system: It had to be easy for the Pfizer Groton Degradation Group and other authorised scientists to add new information, which would immediately be available to end-users.
It had to be simple enough to use so that initial training was minimal, and occasional users could come back to the system without re-training.
There had to be security: most end-users should not be allowed to add to or change the data.
The system had to be chemically intelligent: it had to store chemical structures, facilitate structural queries, and present structure drawings along with text and numeric data.
The whole system had to be simple to install and administer, fitting into the general information technology (IT) framework at Pfizer, and not requiring IT development support.
The solution developed was based on a drug degradation database that is served by ChemOffice WebServer.
It is a web-based system that allows users and data administrators to query the database, view data, and make additions using a set of straightforward forms.
The database combines structural and alphanumeric data using CambridgeSoft's ChemFinder relational chemical database manager.
Database contents include molecular structures of parent and degradant compounds, Pfizer internal number and salt form identifications, degradation mechanisms, and notebook and staff report references.
Degradants are organised in a table format sorted by condition (eg, thermal/humidity) and display structures as well as names.
Data integrity is provided by classifying users into three levels: Browsers - can only view information; Submitters - can view data and add new information; Administrators - can perform the above functions as well as change the tables and lists that control the system.
Users enter the system through a security log in screen, followed by a main form.
If the user is a submitter, the Add button and the two Manage buttons are visible.
A browser would see only the Search button and the Change Password button.
An administrator would have even more options.
The search form and the two types of result forms are straightforward and simple to understand, even for first-time users.
The search form allows users to retrieve information in a variety of ways: by Pfizer internal coding numbers, by name or partial name, by formula and molecular weight, or by structure or substructure.
The various criteria can also be combined to narrow the search.
The two structure windows on the search form allow the user to search over parent compounds or degradants.
The chemical intelligence needed to allow structure drawing and viewing in a browser window is provided by the ChemDraw plug-in.
The ChemDraw tool bar appears to the left of the structure windows.
The functionality of the plug-in allows the user to place the toolbar wherever desired on the screen.
The first result of a search is a form displaying a table of the compounds retrieved.
Listed with each compound are the identification number, molecular weight, and formula.
The user can work with all records retrieved or narrow the results by marking only the ones of interest.
The parent record is linked with degradation experiment details by links below the structure window.
A variable number of links may appear, depending on what information the database contains about each parent compound. Clicking on one of the degradation conditions brings up a detail screen displaying the information available for that condition. Note that there is a button labelled 'Add Experiment' at the bottom of the form.
This allows the submitter and administrator users to add further information about degradation conditions.
The degradation condition links display a result form.
This form contains degradant structures and experimental conditions, with the parent compound shown to the right.
The degradant compounds are displayed in a table with a button to display the mechanism of formation when known.
Links are provided under the parent compound to change to other degradation conditions.
As on other forms, the submitter has the option to add new information.
User preferences for this ARD Degradation Database application can also be set.
The Pfizer Groton ARD Degradation Database improves information access by providing a web-based means of browsing and searching for chemical and alphanumeric information within a single query.
Most people are comfortable with the point-and-click convention of web browsing, so this system is easier to introduce to users than a specialised system with its own user interface.
Chemical intelligence is added to web applications by ChemOffice WebServer and the ChemDraw plug-in.
Data integrity is guarded by assigning users to different classes.
Options to add or change information, and to alter the tables controlling the system, only appear for authorised users.
The system was easy to integrate into Pfizer's overall information technology strategy because it runs on standard PC server machines using widely-accepted software.
The only addition to the desktop users' workstations is the ChemDraw plug-in.
The Pfizer-CambridgeSoft degradation database project has been successfully completed.
The application launched to Pfizer Groton Analytical R and D in February 2002.
The goal is to eventually launch to other Pfizer sites globally to allow Pfizer users around the world access to data that was once held by only a few.
CambridgeSoft Laboratory Desktop software is supplied and supported by Adept Scientific.
