MMS News - December 2006

There are some exciting new Merged Markush Service features that have recently been added to MMS. Please take a few minutes to review them below.

• Subset Searching Cost Reduction
• NEW - PARSE Command!
• Sub-accounting feature
• MMS Documentation Added to Questel Home Page

Subset Searching Cost Reduction

The following are two examples illustrating subset searches:

EXAMPLE 1: An acid can be analyzed for specific salts by using a subset search.

A full search is run on the dicarboxylic acid below:

search full

*** RE ***

File Segment restriction:
NONE

RE Search completed
Result stored in R set: R16

R16 - RE / MMS FRONTF MPHARM WPIM BACKF : 38517 answer(s)

*** AA ***

Atom by Atom Search completed on R set R16
- 432 answer(s) stored in R set R17
R17 - AA / R16 : 432 answer(s)

432 answers have been stored in R17. A subset search can be executed for finding answers that contain transition metal salts. First, edit the query by adding the TRM superatom as a separate fragment.

Then validate the query and execute an AA search directly on the 432 answers by using AA/R17.

- ST - (BA,CN,QT,RF,RE,AA,SB,BL,INFO,HELP) ?

aa/r17

*** AA ***

Atom by Atom Search started on R set R17

Removing duplicates
Atom by Atom Search completed on R set R17
- 90 answer(s) stored in R set R18
R18 - AA / R17 : 90 answer(s)

When we replace the TRM fragment with Zn, the answer set is reduced to 22 answers.

Replace the TRM superatom with the ZN atom. Then validate this query and reexecute the AA/R17 command.

- QT - (CN,CA,GM,GI,GR,BO,AT,FS,AP,VP,ATTR,VE) ?

fi

Query validation in progress
Query validated

- ST - (BA,CN,QT,RF,RE,AA,SB,BL,INFO,HELP) ?

aa/r17

*** AA ***

Atom by Atom Search started on R set R17

Removing duplicates
Atom by Atom Search completed on R set R17
- 22 answer(s) stored in R set R19
R19 - AA / R17 : 22 answer(s)

EXAMPLE 2: An AA search is executed and a large RX set is obtained. Instead of running a power batch overnight or reviewing all of the RX answers manually, the RX set can be analyzed by running a subset search.

The following query is entered containing a G group.

search full

*** RE ***

R01 - RE / MMS FRONTF MPHARM WPIM BACKF : 80263 answer(s)

*** AA ***

Atom by Atom Search completed on R set R01
- 3 answer(s) stored in R set R02
- 30 RX candidate(s) stored in RXR02

#. Name Search Database answer(s) RX RX File
2 R02 AA R01 3 30 RXR02

This AA search left some RX candidates.

There are 3 answers from the AA search and 30 RX candidates stored in R02.

Since all of the RX must contain the ring, chain and carbonyl group, the query is modified with a free site replacing the G group.

This query is validated and an AA search is run on the 30 answers in the RX R02 set by using the command AA/RXR02.

- ST - (BA,CN,QT,RF,RE,AA,SB,BL,INFO,HELP) ?

aa/rxr02

*** AA ***

Atom by Atom Search started on R set R03

Removing duplicates
Atom by Atom Search completed on R set R02
- 0 answer(s) stored in R set R04
R04 - AA / R03 : 0 answer(s)

There are no valid RX answers. Also note that an R03 set has automatically been created containing the RX answers and the AA search was run on the R03 set.

NEW - PARSE Command!

If you haven’t tried it yet, you might be interested in knowing that there is a new MMS command that allows you to parse your answer sets into specific and generic PHARM and DWPI CN sets. The PARSE command can be used with an R answer set or a named CN list. Parsing or splitting an R answer set will create up to four MMS R sets.

GEN.P MMS = Generic MPHARM CN numbers
SPC.P MMS = Specific MPHARM CN numbers
GEN.W MMS = Generic WPIM CN numbers
SPC.W MMS = Specific WPIM CN numbers

EXAMPLE 3: PARSING AN AA ANSWER SET. An search is executed with an AA result containing 92 answers.

The PARSE command creates four new R sets for this search: R27 contains 14 CNs with generic MPHARM formats; R29 contains 23 CNs with generic WPIM formats; R30 contains 55 CNs with specific WPIM formats (DCR numbers). The PARSE command is very useful for analyzing specific CNs with the VIew command and for saving individual CN lists that can be executed in the appropriate bibliographic file on Questel.

Subaccounting feature

A new command SUBACCT has recently been added to MMS. It has been available in the Questel bibliographic system but has now been added to MMS.

To start a subaccount, use the command with an alphanumeric name up to 15 characters. The system will prompt you as to whether you want the subaccounting feature to be mandatory. The online cost estimator and your monthly invoice will be itemized per subaccount.

Example 4: Subaccounting feature

- ST - (BA,CN,QT,RF,RE,AA,SB,BL,INFO,HELP) ?

subacct RENDO123

Now charging Subaccount:RENDO123
Do you want a mandatory subaccount ? ( Y/N )

y

Mandatory subaccounting is activated.

If mandatory subaccounting is activated, you will be prompted to name your subaccount the next time you log into MMS.

Below is an example of how the subaccount information is listed in the cost estimator.

Please, find below the summary of the operations you performed in MMS and the related cost estimates: