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E-Lab Notebook at AstraZeneca: A Case Study |
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This month, E-Notebook Workgroup joins E-Notebook Enterprise in utilizing electronic signatures. This article describes the implementation of E-Notebook Enterprise at AstraZeneca, including electronic signatures, with an analysis of the total productivity increase and cost savings enterprise-wide. To learn more about our new implementation at the Workgroup level, please attend our webinar announcing the product release, on Dec. 17th. |
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This article describes the detailed justification for the project to implement an enterprise-wide Electronic Laboratory Notebook (ELN) solution for the Global Medicinal Chemistry community in AstraZeneca Discovery. It also describes the key components of such a solution and the approach we adopted for such a costly and complex project, as well as these benefits:
- Cloning of replicate reactions - a chemist can make a copy of one of his own experiments to save time in writing up a similar one or can copy another chemist's experiment as a starting point
- Automatic calculations of weights, quantities and yields - many systems enable two-way automatic updating of computed variables
- Facilitating data handling for parallel chemistry - this is becoming increasingly important as high- throughput, automated chemistry becomes more prevalent
In addition, substantial time savings in preparing experimental sections for patents are possible, with all experimental records available in electronic form for easy incorporation into patent submissions. Similar efficiencies should be observed in the preparation of reports and presentations, since a considerable portion of time spent on these tasks is spent finding and collating information, then transcribing it into a suitable format.
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Total Hours/Year |
202,897 |
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Total $/Year |
15,825,940 |
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Productivity Correction Factor |
0.6 |
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Saved time put to productive use (hr/yr) |
121,738 |
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Productivity increases converted to cost savings ($/yr) |
9,495,564 |
Serious consideration had to be given to the implications of the decision by the Steering Group to rely solely on electronic signatures. Because we decided to go down this route, we elected to treat the Long Term Archive component of the system containing the signed PDF documents as a validated system (i.e. compliant with the provisions of FDA regulation 21CFR11). This, and the fact that we were implementing a COTS solution led us to run the project in a validated mode, using our proprietary Quality Management System.
Read more about E-Notebook at AstraZeneca
or Register for an E-Notebook webinar | |
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Converting Chemical Names to Structures with Name=Struct |
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Name=Struct is CambridgeSoft's comprehensive algorithm for converting English chemical names into chemical structure diagrams. Below are excerpts from a White Paper by CambridgeSoft's Dr. Jonathan Brecher, "Name=Struct: A Practical Approach to the Sorry State of Real-Life Chemical Nomenclature," published in J. Chem. Inf. Comput. Sci. 39, 6, 943-950. |
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In general, Name=Struct is designed to be as smart as a real chemist — if a human chemist can understand what structure is intended by a given name, then Name=Struct should manage to do so as well. Chemical names come in many styles. Some names truly do conform to published nomenclature recommendations, most commonly from IUPAC, IUBMB, or CAS. Clearly, Name=Struct needs to recognize these names, but that’s only the start of the problem.
First, each of those organizations has changed their recommendations over time. There is no way to know which version of the recommendations were used to generate any given name, and so Name=Struct must recognize names produced by all versions.
Second, many chemical names use trivial forms that have long been forbidden by all of those nomenclature bodies. Nonetheless, these trivial names are used frequently enough that most chemists will recognize their meaning, and so Name=Struct should as well.
Finally, even though those organizations have published nomenclature recommendations, the recommendations are extremely complex and difficult to understand. Even the best-intentioned chemist will often produce names that—technically or egregiously—violate the published norms. As long as the meaning of the name remains clear, Name=Struct should be able to handle it.
To achieve this goal, Name=Struct attempts to be as flexible as possible. Capitalization, font type, and font style are completely ignored. Most punctuation is ignored as well, regardless of whether it is used correctly as per the published recommendations or not. Spelling, similarly, is important only for clarity: Name=Struct will interpret many common misspellings correctly, but proper spelling is much more likely to be interpreted correctly. More recently, extensive typo recognition has been added, increasing the likelihood that names will be interpreted correctly even if they are not technically correct.
Topics include:
- Baseline and superscripts
- Spelling and vowel elision
- Automatic error recognition
- Order of substituents
- CAS-style inverted names
- Conjunctive names and other nomenclature procedures
- Accuracy: > 99% accurate
- Speed: >20,000 names/minute in batch mode
- Recognizes most common trivial and trade names
Read full White Paper on Name=Struct
or View a Name=Struct Webinar | |
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FieldAlign and FieldTemplater: CambridgeSoft partners with Cresset BioMolecular Discovery |
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Cambridgesoft has partnered with Cresset BioMolecular Discovery to include two new products in SciStore, FieldAlign™ and FieldTemplater™. These easy to use new products provide powerful new insights into the biological activity of your chemical compounds. From now until December 22nd 2008, to celebrate the arrival of FieldAlign™ and FieldTemplater™ in SciStore, Cambridgesoft is bundling FieldAlign™ and FieldTemplater™ together for a special offer price of $4995, a 37% discount (links below) |
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FieldAlign and FieldTemplater are designed for both molecular modelers and medicinal chemists who want to discover new ligands against a wide range of drug targets including those targets which do not possess any x-ray structural data, such as GPCRs. Both products accept 2D chemical sketches of compounds as inputs, as well as other common industry formats. The products use industrially proven Field Point technology to describe molecules of interest and suggest which molecules to make next. Existing users have found the tools invaluable as an aide to understanding structure activity relationships, and advancing hit screening, hit to lead and lead optimisation projects.
FieldTemplater - finds the 3D bioactive conformation from known active compounds. Three active compounds are all that is needed to get started.
FieldAlign - aligns molecules to a 3D field template created from an active molecule. The molecules that you are considering synthesizing can be entered in 2D.
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Waters Nugenesis SDMS: Improving data accessibility and intellectual property management |
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CHALLENGE:The Pharmaceutical R&D division of a global healthcare company focuses on the development and commercialization of therapeutics used in the treatment of mental illness, neurological disorders, gastrointestinal disorders, fungal infections, allergies, and cancer. |
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The solution must address a number of key business drivers, including:
- Secure new product exclusivity by optimizing the regulatory submission process.
- Respond to regulatory and industry initiatives to implement common standards for e-submissions and e-information exchange.
- Maximize return on investment in R&D.
- Reduce product development and commercialization time.
- Increase productivity and efficiency while decreasing costs.
SOLUTION:
The company selected Waters NuGenesis SDMS to be the cornerstone of its strategic initiative to establish a worldwide corporate information management, exchange and submissions system.
The Electronic Regulatory Submissions project, initiated in 2001, employed an integrated software solution that combined several core applications:
- Waters NuGenesis SDMS: Automatically imports disparate data generated from instruments and outside sources into a centralized data warehouse. Information can be searched, communicated and shared among scientists thereby facilitating laboratory efficiency, regulatory compliance and product development.
- Broadvision One-to-One Document Management System: Provides content management of business documentation in Microsoft Office formats and XML with e-signature workflow and integrated PDF and Web publishing.
- Lorenz docuBridge: Combines content collected by NuGenesis SDMS and Broadvision in an eCTD document for submission.
Waters NuGenesis SDMS is a part of the powerful suite of proven Waters information management solutions that improve how our customers use key analytical results and knowledge to increase productivity and efficiency.
Click here to read Waters White Paper
or Click here to read an article on Waters' integration with CambridgeSoft's E-Notebook | |
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Chemoku #34 |
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Instructions:
The following nine elements appear nine times each in the grid above:
Ar At Ca Es I N O Rb Th
Each element appears once in each of the nine rows, once in each of the nine columns, and once in each of the 3x3 boxes outlined with a heavy border.
HINT: The diagonal row spells out a class of compounds represented by the ChemDraw variable structure shown below. One element is repeated twice in the clue word, and one is not in the clue word.
You cannot solve this puzzle unambiguously without figuring out that word!
First to send correct answer to Jesse Gordon: editor@chemoku.com (please use subject line “Chemoku #34 Answer”) earns a CambridgeSoft T-shirt!
The answer will appear online at www.ChemStore.com/sudoku along with hints about solving techniques. You can find downloadable fill-in-the-blank versions there now. | |
You can change your language preference (English, French, German, Japanese), or any of your account information, by managing your account.
Manage your account
You can offer content for future ChemBioNews, or remove yourself from our list, by writing to the ChemBioNews editor, Jesse Gordon, at jesse.gordon@cambridgeSoft .com
CambridgeSoft Corporation
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CBN 18.4.5, ISSN 1932-1023 © 2008 All Rights Reserved www.ChemBioNews.com |
CambridgeSoft ChemBioClips
ChemBioClip #16:
"ChemBio3D Surface Visualization"
ChemBioClips are one minute feature presentations.
Did you know...
...that you can use the Variable attachment drawing option in ChemDraw as an abbreviated notation for denoting different positional isomers of a compound.
See Chemoku #34 below for an example of a ChemDraw variable attachment drawing!
Just click-and-play:
Win - Flash
Tech Notes
Question:
Which naming convention (IUPAC, etc.) is used to generate names using the Structure to Name tool?
Click here for the answer.
White Papers
White Paper #2:
"Return on Investment of E-Notebook"
E-Notebook provides a unique opportunity to increase the productivity of researchers through the deployment of information technology. The financial return for such IT investments is quantifiable and significant.
Topics include:
- Direct Return - over-all productivity gain of 12.5%, which translates into an over-all cost-savings of approximately $25,000/user/year.
- Costs and ROI Calculation – charts and assumptions
- Direct Return with Hybrid Use Case
- Financial Collateral Returns
- Non-financial collateral benefits – audit trail, adherence monitoring, & accuracy improvements
Click here to read more
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