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Current Project

Chemistry and Human Health Division (VII)


Number: 2000-010-1-700

Title: Human drug metabolism database

Task Group
Paul W. Erhardt

Members: Gabrielle Hawksworth (Chairperson Drug Metab. Sect. IUPHAR)

Remarks: IUPHAR/ICSU grant support

Establish a model database for hdrug metabolism information that can be mounted on the WEB.

Having had the privilege of interacting with over 50 international experts in the area of drug metabolism during the course of a previous IUPAC 18- month working party on the topic of drug metabolism databases, then spending another 6 months interacting with Blackwell to effect the publication of a book on the working party's efforts and, finally, having participated in five major scientific symposia also dealing with this theme, it has become very clear that what the drug metabolism field needs more than anything else, is a commonly held Human Drug Metabolism Database. This relational database coupled with substructure searching capability should be derived solely from in vivo, clinical results that are continually being contributed by everyone. In turn, the database should be available to everyone via a non-profit mechanism. Thus, the operation and utility of this metabolism database might be imagined to be somewhat similar to that of the Cambridge x-ray collection.

The sheer size of such a common database can overcome the anecdotal nature of the numerous smaller collections presently being held individually by the big pharma members of the pharmaceutical enterprise. And it will be the database's critical mass that will allow it to be utilized to develop more accurate and meaningful human structure-metabolism-relationships (hSMRs). Selected aspects of the overall SMRs, in turn, could then still be applied by individuals in a proprietary fashion to better predict the metabolic fate of their own, specific structural motifs.

Perhaps even more important, however, is that the assembly of this type of database may be the only way to assess and potentially validate the actual utility of the pending explosion of biochemical and in vitro metabolism data and techniques. The latter are already beginning to hit the drug discovery and development arena due to the trend toward high-throughput metabolism screening of compound libraries as well as to the systematic exploration of in vitro SMR data associated with the specific hCYPs (human metabolizing enzymes) that can now be readily isolated via genetic engineering and biochemical separation.

Toward the establishment of such a database we have recently initiated a collaboration in this area with the IUPHAR who seem equally excited about this possibility. Importantly, this expanded relationship offers the potential to extend beyond the big pharma's clinical data, as typically collected in U.S. or European based trials, so as to also include a much broader and diverse representation of ethnic genotypes and cultural phenotypes. Thus, as the field of drug metabolism rolls into the future, it is certain that if a commonly held, human database can indeed be produced, the entire world should be able to benefit from such an undertaking.

This project was presented at a poster session at the IUPAC Congress/GA July 2001
>view pdf - 361KB<

(April 2002) A preliminary skeleton of the information to be included in the database has been assembled and the programs for the actual database construction are starting to be written. Programs are being written in JAVA for use within Oracle. The latter will be mounted on a double-server system (one for the database itself and the other for enablement of www users) that will be fully supported and protected by the University's Computer Informatics resource.
We hope to have a prototype (with a limited amount of data entered) available by mid 2002 so that it can be taken on a global road-show during the latter half of the year and into early 2003. After refinement and finalization of the prototype's features, mass input of human drug metabolism data will commence.

This project was presented at a poster session at the IUPAC Congress/GA July 2005
>view pdf - 130KB<

(May 2007) A prototype of the database has been assembled and a limited amount of data has been entered so as to allow for a demo version. The latter revealed both construction and data-entry flaws that need to be corrected. The revamped plan is to seek a partner from the private sector to assist in fine-tuning the database construction since these costs and the placement of our Oracle version in the public domain have become prohibitive.


Last Update: 8 May 2007

<project announcement published in Chem. Int. 23(3) 2001>


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