Organic and Pharmaceutical Subcommittee Agenda and Minutes
Organic & Pharmaceutical Subcommittee Minutes
Wednesday, 22 March 2006
International Centre Headquarters
Conference Room A
2:00 - 3:00 pm
Fred Wireko, Chairperson
1. Call to Order and Opening Remarks - F. Wireko
Fred Wireko emphasized the power of the subcommittee and encouraged the attendees to take advantage of it.
2. Appointment of Minutes Secretary
Fangling Needham was appointed as the Minutes Secretary.
3. Roll Call and Attendance
The Attendee list was circulated for signatures, and is on file at ICDD headquarters.
4. Approval of Minutes from March 2005
The March 2005 meeting Minutes were posted on the Web and were approved.
5. Subcommittee Charter Overview and Responsibilities
Fred Wireko pointed out that the function of this subcommittee is to get ideas carried out through the suggestions and the motions to the Board of Directors. The subcommittee members/attendees should take advantage of this opportunity to improve the prospect of the PDF-4/Organics database.
6. PPXRD-5 Report Update - Headquarters
John Faber reported the success of PPXRD-5 held in Somerset , New Jersey . There were 47 symposium attendees and 17 workshop attendees despite a 27-inch snow storm.
The opinion of rotating PPXRD symposiums among USA-Europe-Asia was suggested. John also solicited for volunteers with the opportunity to form a local organizing committee in conjunction with an oversight committee for future ICDD symposiums.
7. Status of PDF-4/Organics - Headquarters
Suri Kabekkodu reported that there are 20,000 disordered CSD patterns (missing information from the CSD database) to be considered to be placed in the ICDD organic database. He suggested that we start out with materials of interest. David Rendle volunteered to select entries of interest after ICDD reduces the numbers by cross-referencing the 20,000 entries with those in the current database/Merck Index on the condition that the work is shared between other volunteers and that the chunks of data are of a manageable size.
John Faber mentioned that the Sybase database does not have a problem to house a large database. There is a four GBytes limit for FAT32 partition. Conversion to NTFS file format can avoid this limitation. PDF-4+, like the PDF-4/Organics will have the same size problem with FAT32 partition soon.
Fred Wireko suggested having PPXRD as part of the ACS meeting. Catherine Foris tried a similar approach in the past without much success. Tim Fawcett pointed out the limitation of this type of arrangement and we have carried workshop at AAPS to work around that limitation – one day workshop as opposed to a three day symposium.
Tim Fawcett mentioned that Cambridge Crystallographic Data Centre agreed to get more information (perhaps from their original CIF file). However, they are facing the same problem of having to address a large number of entries. ICDD have continuing activities in 2D structures for both experimental and CSD entries and organic functional group assignment for experimental patterns in the organic database.
Tom Blanton mentioned that professor Shao-Fan Lin questioned about only submitting the peak intensity for GiA organic compounds. John Faber voiced a concern about degrading the quality of the data by omitting the integrated intensities. The committee agreed that the requirements of the GiA be adhered to and that integrated intensities be provided.
8. Future Focus? - General
Tim Fawcett mentioned the request to him about the expansion of the organic database with inorganic materials. The database currently includes excipients. Other inorganic pharmaceutical materials and substances like calcium phosphate can be included in the database. These have about several hundred materials. CCDC agrees that if Suri can identify and notify them about rejected known drug compound, they will review them. ICDD will put the suggested material into the list of compounds for the grantees to select. Pesticides and herbicides are materials of interests too.
9. Task Group information? - General
Last year's teaching task group agenda was followed through in a different way due to the ICDD being late to join AAPS for a workshop. ICDD paid AAPS to rent a room for a one day workshop. Four diffractometer manufactures joined ICDD with eight instructors for a lower level technical workshop, compared to PPXRD workshop which is on the high end technically. 32 people attended. A CD was made for the attendees.
10. Other Matters - General
Motion: The Organic and Pharmaceutical Subcommittee recommends to the Technical Committee that ICDD participate at the International Conference on the Chemistry of the Organic Solid State (ICCOSS), to be held in Venezuela in 2007.