Organic and Pharmaceutical Subcommittee Agenda and Minutes

Organic and Pharmaceutical Subcommittee
Wednesday, March 14, 2001
ICDD Headquarters
Chairman: Greg Stephenson

1. Call to Order
Chairman Greg Stephenson called the meeting to order at 8:03 am.

2. Minutes of August 2000 Meeting
The minutes of the August 2000 meeting were displayed. David Rendle proposed that they be accepted and Harry Thielke seconded the proposal. The minutes were accepted unanimously, as a true record.

3. Status of ongoing CSD efforts at HQ
Sooryanarayana Kabekkodu (Suri) summarized the work done on the calculated powder patterns from the Cambridge Structural Database (CSD). Out of a total of 130,000 CSD database records, 114,163 had passed the NBS*AIDS program and are now in the local database. Greg Stephenson asked how they would be incorporated in the PDF. Suri replied that this had not yet been decided, but that there were special concerns due to the size of the data exceeding the capacity of even a single CD-ROM (>850Mbytes). There was further discussion about the manner of providing a unique numbering system for the calculated powder patterns. Suri said that there were inherent problems with using the CSD Ref Codes since they were too long for the current database. Pete Wallace suggested a combination of alphanumeric characters.

Fangling Needham mentioned work-correlating entries in the PDF with those in the United States Pharmacopeia. She had found that more than 600 pharmaceuticals (~50% of the USP listed pharmaceuticals) were present in the PDF and she has now flagged them so that they are part of the pharmaceutical subfile. Difficulties might arise if we attempt to incorporate the CSD data in the relational database (RDB), since the increase in database size would slow searches down substantially. An organic RDB needs 2-D structural capability and local software is currently under development. It also needs functional group searching capability. However, we can only do this with PDF entries and not with CSD-derived entries. John Faber suggested that perhaps we should generate a strictly organic RDB to incorporate the newly calculated powder diffraction data from the CSD. In effect we could have three databases; the experimentally derived database of powder diffraction patterns, the ICSD derived database of calculated powder patterns, and the CSD derived database of calculated powder patterns. Pete Wallace suggested that this could be a discussion topic at the PDF Editorial Subcommittee meeting.

4. Report of the Merck Project Task Group
David Rendle presented a brief overview of the objectives and of the work done so far by the Merck Task Group (see Attachment 1 and Attachment 2 in Adobe PDF form). Special thanks were given to Shao-Fan Lin for his considerable contribution both to the data abstraction process, and to the comparison work with the CSD (see Attachment 3 in Adobe PDF form).
Jan Visser suggested passing a list of prioritized compounds to the Grant-in-Aid Committee now, rather than waiting for the completion of the entire abstraction process. It was hoped that the final stages of abstracting data from the Merck Index and its comparison with the PDF and CSD would be largely complete by the Denver meeting in August 2001 and certainly by the end of the year.

5. The possibility of separating data collection from data processing
Tom Blanton had made a suggestion at the Denver 2000 meeting of the O&P Subcommittee that we might acquire new patterns for the PDF in two stages. The first would be data collection by one person, and the second data processing, indexing, tabulation, 2-D structure drawing, Molecular/Compound details by a second person. Vladimir Chernyshev (ICDD member, and O&P subcommittee member from Moscow State University) had made an inquiry with regard to this suggestion. Greg Stephenson showed a portion of some E-mails that he had received from Vladimir proposing that if we identify a laboratory in the US that can produce powder patterns, he (Vladimir) would be willing to undertake the data processing. Although he would prefer some financial aid, it would not be essential, see Attachment 4 in Adobe PDF form.

A motion was proposed as follows: "The O&P Subcommittee recommends to the Technical Committee that not more than $1,500 be allocated for the purchase of ten pharmaceutical compounds from the USP, and not more than $1,000 be allocated to Vladimir Chernyshev to process powder diffraction patterns collected by Greg Stephenson." [This will constitute a pilot study].

The motion was proposed by Tom Blanton, seconded by Tony DeCamp and agreed unanimously.

6. Update list of USP pharmaceutical list and post on web
It has been evident that the list of compounds available from the USP had confused some of the Grant-in-Aid recipients. Many had assumed that these were all needed for the PDF. Since approximately half the number of pharmaceuticals in the list is already in the PDF, it was suggested that the list be updated to exclude those present in the PDF.

7. Review of Crystal Form Patents
ICDD has already included in the pharmaceutical database a number of patterns taken from published patents. Greg Stephenson offered to provide a list of the patents of which he is aware, that involves crystal forms of pharmaceuticals.

8. Proposal for Travel Budget for Subcommittee members
A motion was proposed as follows: "The O&P Subcommittee recommend to the Technical Committee that up to $6,000 be allocated for travel expenses of members of the O&P subcommittee to attend the Denver 2001 and March 2002 meetings for the O&P subcommittee and Merck Task Group meetings."
The motion was proposed by Tony DeCamp, seconded by Tom Blanton and agreed unanimously.

9. Any Other Business

(a) Jan Visser queried the future of the 114,000 calculated patterns obtained from the CSD. John Faber said it was a matter of logistics. At present the patterns are calculated from 0 to 60 degrees two-theta, resulting in a file that is 2 times the size of the current PDF. The consequence is that multiple CD-ROMs would need to be distributed for complete coverage of the databases. HQ has had, and will have, many more discussions regarding this. John also said that a possibility could be to move to using DVD technology.

Tony DeCamp asked if it was necessary to go to 60 degrees two-theta for organic compounds, thirty degrees should be sufficient for most organics. Suri pointed out that some of the organometallic powder patterns extend well beyond forty degrees two-theta.

(b) Tony DeCamp introduced to the meeting a colleague, John (Jack) Spencer from the division of pharmaceutical analysis at the FDA.

10. Adjournment
There being no other business the meeting was adjourned at 9:00 AM.