Jul
08
2003
MethylGene Links Chemistry & Biology with ChemOffice WebServer Applications
Bruce R. Gelin, Ph.D.
Daniel Nasturica, IT Coordinator at MethylGene, has his Bachelor’s Degree in Biochemistry and a Graduate Diploma in Computer Science. Before coming to MethylGene, he worked for four years at Shire Biochem, where he always had an interest in combinatorial chemistry and informatics. Daniel, in collaboration with Eric Chan, helped implement the Information Technology infrastructure at MethylGene.
METHYLGENE is a biopharmaceutical company engaged in the discovery and development of novel and proprietary inhibitor drugs against enzyme targets that play key roles in cancer and infectious diseases. The company focuses on high quality targets that are novel, have been shown clearly to be responsible for disease, and are commercially attractive. MethylGene’s drug discovery approach is structured around the use of functional genomics to validate targets, and the use of rational drug design and medicinal chemistry to design, synthesise, and optimise inhibitor compounds.
This strategy allows the company to generate leads quickly and efficiently for development into clinical candidates. MethylGene has built a facility with multiple state-of-the-art technologies in both chemistry and biology, which is led by a strong core of synthetic organic chemists with a wealth of experience in medicinal and combinatorial chemistry who can design, synthesise, and optimise compounds rapidly and efficiently.
Need for a Centralised Database
With its rapid growth and increasing population of chemists, MethylGene needed a centralised structure database that would tie in all its scientific data. A poll of the chemists showed that their preferred desktop tool was ChemDraw, so IT Coordinators Daniel Nasturica and Eric Chan began to investigate offerings from CambridgeSoft.
After evaluating a number of competitive products, MethylGene chose the ChemOffice WebServer platform as the base for its scientific data management. Among the reasons for this choice were:
- The Registration System, available with the ChemOffice WebServer, offered flexibility in setting up MethylGene’s numbering system, with batch numbers and salt codes.
- The WebServer/client architecture offered ease of use and simple client installation.
- The chemists’ familiarity with ChemDraw made the system attractive for its end-user interface.
- The system was priced very competitively versus the competition.
Implementation
Initial installation of the ChemOffice WebServer and Registration System was accomplished in only two days, and that included porting of legacy data, consisting mainly of some 5,000 ISIS/Draw structures. The system was first tested by the IT group, and then introduced to the chemists. Formal training was provided for the chemists, a manual was prepared and distributed, and additional one-on-one training was made available for those who wanted it.
Once the chemists were using the Registration System to catalogue new compounds they were making, the IT group began thinking about a chemical inventory system for commercial (purchased) compounds. CambridgeSoft’s inventory module was immediately attractive since it used the same ChemOffice WebServer platform and offered total integration with the Registration System. The testing of the inventory system was done by two IT staff members, and then all of MethylGene’s commercial compounds were entered into the system. Today there are about 84,000 compounds in the Registration System and about 4,500 in the Inventory Manager.
Tracking Biology & Chemistry
Next, MethylGene wanted to link their compound data with biological data from High-Throughput Screening (HTS). The company’s biologists were used to working with Microsoft Excel, but large amounts of data were expected from the HTS work. To integrate the HTS data with the compound data, and still provide an Excel interface for the biologists, MethylGene collaborated with CambridgeSoft in developing two new ChemOffice WebServer applications called BioAssay HTS and BioSAR Browser. After a year of development, the applications are in release, and are handling the HTS data, as well as the biologists’ requirements to view and enter assay results. MethylGene recently deployed the released applications throughout the entire company.
Dan Nasturica, IT Coordinator at MethylGene, comments “The power of the CambridgeSoft applications is that they are easily customisable. An understanding of programming is required, but once it is there, multiple things can be done without much trouble.” Besides the technical requirements, the challenge of the new system was an organisational issue of showing the scientists the necessity of keeping information in the system, and giving due attention to the correctness of the data as entered. Dan stresses that it is important to have a centralised database system in place before the number of compounds grows too large, and to provide training and policies so that the scientists use the systems.
With the Registration System, Inventory Manager, BioAssay HTS and lately the BioSAR Browser applications in production, MethylGene is capturing all its biology data and tying it to chemical compound records. BioSAR Browser is used to view any desired report on a particular compound. The programs save time by simplifying data entry, and they improve decision-making because of the availability and quick accessibility of all the company’s information.
CambridgeSoft laboratory software solutions are supplied and supported in the UK by Adept Scientific plc, Amor Way, Letchworth, Herts. SG6 1ZA; telephone (01462) 480055, fax (01462) 480213, email chem@adeptscience.co.uk or see Adept’s World Wide Web site http://www.adeptscience.co.uk/. Adept Scientific is one of the world’s leading suppliers of software and hardware products for research, scientific, engineering and technical applications on desktop computers.
With offices in the UK, USA, Germany and throughout the Nordic region, Adept Scientific is one of the world’s leading suppliers of software and hardware products for research, scientific, engineering and technical applications on desktop computers.
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