CINF 46 |
| A substantial amount of early discovery chemistry is occurring every day not only in large industrial laboratories, but also in non-industrial settings, such as academic institutions, hospitals and government research centers. In many situations these non-industrial settings are generating substantial amounts of data but do not have a formal informatics solution to manage and mine the resulting data. Typically the most basic requirements of such systems generally do not differ. Using primarily open source software we show it is possible to build a client-server based system to handle these most basic requirements of uniting chemical structures with activity data and also even more advanced features for data mining and modeling structure-activity relationships. Using a rapid development model and standardized database architecture, feature requests can be accommodated on a short timescale. This system is routinely used in our group and has been able to detect otherwise unrecognized trends in data. |
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Chemical Logistics and Informatics Challenges for Companies Small, Medium and Large
2:00 PM-5:25 PM, Tuesday, August 21, 2007 BCEC -- 252 A, Oral
Division of Chemical Information |