Structure searching Derwent World Patents ... - STN International
Structure searching Derwent World Patents ... - STN International
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STRUCTURE SEARCHING DERWENT WORLD<br />
PATENTS INDEX ® (DWPI SM ) USING <strong>STN</strong><br />
EXPRESS ® : Part I<br />
INTELLECTUAL PROPERTY SOLUTIONS<br />
DONALD WALTER<br />
AUGUST 16, 2011
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
2
THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
• Although patents<br />
are easily word<br />
searchable,<br />
chemical<br />
structures are<br />
often not<br />
represented by<br />
words<br />
• For example, US<br />
7,956,219 …<br />
3
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
4
SOLUTION; DWPI STRUCTURAL<br />
REPRESENTATIONS<br />
AN 2004-061945 [200406] WPIX<br />
ED 20050528<br />
DNC C2004-025265 [200406]<br />
TI New AB amino WO 2003095421 acid analogues A1 UPAB: are L-arginine 20090205 transport modulators useful in the treatment<br />
of conditions NOVELTY - associated Amino acid with analogues underactivity (I) that of are nitric able oxide to modulate synthetic L-arginine pathway transport e.g.<br />
diabetes into and cells hypertension<br />
are new.<br />
DC B05<br />
IN EDE N CMC J; HUNTER UPB DETAILED<br />
A 20060121 DESCRIPTION - Amino acid analogues of formula (I) that are able to<br />
modulate N; KAYE D M; TRAINOR R W; EDE N; HUNTER A; KAYE D; TRAINOR R<br />
PA (BAKE-N) BAKER M2<br />
L-arginine transport into cells are new.<br />
A<br />
*01*<br />
= IDI optionally HEART&DIABETES G015 G016<br />
CH2;<br />
G030 INST G112 HOLDINGS; G543 H5 (BAKE-N) H541 H6 H685 BAKER H689 MEDICAL H8 J0 RES J011 INST; J3 J331 K0 L2<br />
(EDEN-I) EDE G N = J; optionally (HUNT-I) L250 M280<br />
O; HUNTER M311 A M323 N; (KAYE-I) M342 M344 KAYE M353 D M; M373 (MIMO-N) M392 M414 MIMOTOPES M510 M520 PTY M532 M541 M<br />
LTD; (TRAI-I) R1 TRAINOR = H, thio,<br />
P450 R W; NH2<br />
P520 (BAKE-N) or<br />
P522<br />
optionally<br />
P526 BAKER P528 IDI substituted HEART&DIABETES P814 P816 Specific lower<br />
M905 INST alkyl,<br />
M904 compound<br />
lower alkylamino,<br />
CYC 102 arylamino, aralkylamino, DCN: RACNZ5-N aryloxy, RACNZ5-T heteroaryloxy, cycloalkyloxy, cycloheteroalkyloxy,<br />
PI WO 2003095421 aralkyloxy, A1 heteroaralkyloxy, 20031120 DCR: 825134-N (200406)* ,... 825134-T EN 127[4] numbers - role<br />
AU 2003221636 M2 R2, *02* R3, A1 20031111 R4 G015 = H, G016 optionally (200442) G030 G112 EN substituted G543 H5 H541 lower H6 alkyl, H602 H608 aryl, H642 aralkyl, H8 J0 ... J011 J3 J331 K<br />
An INDEPENDENT L2 L250 CLAIM M280 is M311 also . M322 . included . M342 for M373 a M392 combinational M414 M510 library M520 M532 of M541 M710 P45<br />
ADT WO 2003095421 compounds. A1 WO 2003-AU551 P520 P522 P526 20030508; P528 US P814 20060094902 P816 M905 A1 M904 Provisional US . . .<br />
FDT DE 60325959 ACTIVITY E Based on DCN: - Vasotropic; EP RACNZ6-N 1501791 A; Antiatherosclerotic; RACNZ6-T AU 2003221636 A1 Based Antidiabetic; on WO 2003095421 Hypotensive; A; ...<br />
PRAI US 2002-379556P Cardiant; Cardiovascular-Gen.<br />
DCR: 20020509 825135-N 825135-T<br />
US 2002-379305P MECHANISM 20020509 OF ACTION - L-arginine transport . . . modulator. Generic (I) (Markush)<br />
were tested for the<br />
US 2005-513768 modulation M2 *21* of arginine F010 20050831 F019 entry F020 into F029 the G003 cells G010 by using G014 G015 HeLa G019 cells. G020 3- G021 G029 G030 G039 G<br />
IC ICM C07C279-16<br />
cyclobutylmethoxy-4-(N'-3,5-trifluoromethyl-benzyl-...<br />
G050 G100 G111 G112 G113 G221 G299 G553 G563 H100 H102 H161 H401 H441 H<br />
ICS A61K031-166; USE - A61K031-341; (I) H541 is useful H8 J011 A61K031-351; in J197 the treatment J221 A61K031-36; J241 of J261 conditions J271 compound A61K031-44; J290 associated J321 A61P003-10; J341 numbers<br />
with J361 J371 J471 J58<br />
A61P009-04; underactivity A61P009-08; (preferred) K0 K820 A61P009-10; K850 or hyperactivity L2 L250 A61P009-12; M116 M119 of the M121 C07D213-74; nitric M122 oxide M123 C07D307-52; synthetic M124 M125 C07D309- pathway, M126 M129 M135<br />
06; abnormal C07D407-12 transport M137 of M139 L-arginine M141 M210 and M211 beneficial M212 M213 vasodilatation...<br />
IPCI A61K0031-155 ADVANTAGE [I,A]; A61K0031-155 - (I) have the [I,A]; potential A61K0031-155 to retard [I,C]; -role M214 M215 M216 M220 M221 M222 M223 M<br />
M225 M226 M231 M232 M233 M240 M262 the M271 A61K0031-155 progression M272 M273 M280 of [I,C]; vascular M281 M282 M283 M<br />
A61K0031-155 disease in conditions [I,C]; M312 A61K0031-166 M313 such M314 as hypertension, M315 [I,A]; M316 A61K0031-166 M320 heart M321 failure M322 [I,C]; M323 and A61K0031-341 diabetes....<br />
M331 M332 M333 [I,A]; M340 M342 M<br />
TECH A61K0031-341 ORGANIC CHEMISTRY [I,A]; M372 - A61K0031-341 Preparation: M373 M381 M391 [I,C]; (I) M392 can A61K0031-341 be M393 synthesized M413 M414 [I,C]; by M510 using A61K0031-341 M520 techniques M521 M522 [I,C]; and M523 M531 M<br />
A61K0031-351 materials according [I,A]; M533 A61K0031-351 to M540 Carey M541 and M542 [I,A]; Sundberg M543 A61K0031-351 M630 1989 and M640 Greene M650 [I,C]; M710 and A61K0031-351 Wuts P450 1991.... P520 P522 [I,C]; P526 P528 P<br />
ABEX A61K0031-351 DEFINITIONS - [I,C]; Preferred P816 A61K0031-357 M905 Definition: M904 [I,C]; - R1 A61K0031-36 = 4-6C cycloalkyl [I,A]; (preferably A61K0031-44 cyclobutyl [I,A]; or<br />
... cyclohexyl); - R2 MCN: = (optional) 0117-09801-N 1-3C 0117-09801-T<br />
trihaloalkyl; - R3 = optionally halo; and - R4 =<br />
IPCR A61K0031-155 halo or M2 1-3C [I,A]; *22* trihaloalkyl A61K0031-155 F010 F019 (chlorine F020 [I,C]; F029 A61K0031-166 or... G003 G010 G014 [I,A]; Chemical<br />
G015 A61K0031-166 G019 G020 G021 [I,C]; G029 G030 G039 G<br />
A61K0031-341 ADMINISTRATION [I,A]; G050 - (I) A61K0031-341 G100 can be G111 administered G112 [I,C]; G113 A61K0031-351 G221 by oral, G299 intravenous, G553 [I,A]; G563 A61K0031-351 H100 intraarterial,<br />
H102 H161 [I,C]; H401 H441 H<br />
A61K0031-357 buccal, sub-lingual [I,C]; A61K0031-36 or intranasal [I,A]; routes. A61K0031-44 [I,A]; A61K0031-44 [I,C];...<br />
EPC A61K0031-155; SPECIFIC A61K0031-341; COMPOUNDS<br />
H541<br />
-<br />
H8<br />
20<br />
J011<br />
A61K0031-351; compounds<br />
J193 J221<br />
(I) A61K0031-44; are<br />
J231<br />
specifically<br />
J290 J321 fragmentation J331<br />
C07C0279-18; claimed<br />
J431<br />
e.g.<br />
J581 K0 codes<br />
K820 K850 L2 L2<br />
C07D0213-75; ...<br />
ICO M07C0101:04; 3-cyclobutylmethoxy-4-(N'-3,5-trifluoromethyl-benzyl-guanidino)benzamide.<br />
M116 M119 M121 M122 M123 M124 M125 M126 M129 M135 M136 M137 M139 M141 M<br />
M07C0101:14; M07D0407:12<br />
NCL NCLM 564/147.000<br />
EXAMPLE - Thioalkyl M211 derivative M212 M213 M214 of 2-methyleneoxy M215 M216 M220 cyclobutyl-4-amino<br />
M221 M222 M223 M224 M225 M226 M231 M<br />
FCL A61K0031-166; substituted A61K0031-341; benzamide M233 M240 was A61K0031-351; added M262 M271 to 3,5-bis(trifluoromethyl) M272 M273 M280 M281 M282<br />
A61K0031-36; A61K0031-44; benzylamine M283 M311<br />
A61P0003-10; in M312 M313 M314 M<br />
... 5<br />
FTRM 4C037; dimethyl 4C055; sulfoxide M316<br />
4C062; 4C063; and M320 kept M321<br />
4C086; at 4C201; 75degreesC M322 M323 M331<br />
4C206; for 4H006; 8.5 M332 hours. M333<br />
4H777; Finally, M340 M342<br />
4C055/AA01; the M349 M372 M373 M381 M<br />
4C063/AA01; amine solution 4C086/AA01; was M392 worked M393<br />
4C206/AA01; up M413 to M414<br />
4H006/AA01; give M510 3,5-bis(trifluoromethyl) M520 M521 M522 M523<br />
4C086/AA02; 4C206/AA02; benzylamine<br />
M531 M532 M533 M540 M541 M
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
6
DWPI PATENT COVERAGE<br />
• Pharmaceutical<br />
– <strong>Patents</strong> stated to be of pharmaceutical or<br />
veterinary interest, as well as those that refer<br />
to compounds used as intermediates in the<br />
manufacture of pharmaceutical or veterinary<br />
products.<br />
– <strong>Patents</strong> on compositions used for diagnosis<br />
or analysis in the pharmaceutical and/or<br />
veterinary fields (e.g. stains for bacterial<br />
pathogens).<br />
– <strong>Patents</strong> on artificial sweeteners, chemical<br />
warfare agents, and plaque-disclosing<br />
compositions.<br />
– <strong>Patents</strong> dealing with the production of<br />
formulations, e.g. tablets, pills, capsules,<br />
suppositories, aerosols, etc. Also patents on<br />
devices specifically designed for dispensing<br />
pharmaceuticals, e.g. syringes, child-proof<br />
closures, calendar pill boxes, aerosol<br />
devices, etc. 7
DWPI PATENT COVERAGE<br />
• Agricultural and veterinary<br />
– Pest control agents such as insecticides,<br />
miticides, rodenticides, molluscicides,<br />
slugicides, vermicides (nematocides,<br />
anthelmintics, etc.), pest repellents and<br />
attractants, and soil fumigants. Also biological<br />
control using microorganisms, predators, or<br />
natural products.<br />
– Chemical warfare agents<br />
– Plant growth control agents such as<br />
herbicides, weedicides, defoliants, desiccants,<br />
fruit drop and set controllers, rooting<br />
compounds, sprouting inhibitors, growth<br />
stimulants and retardants, moss and lichen<br />
controllers. Also plant genetics.<br />
– Plant disease control agents such as<br />
fungicides, viricides, timber preservatives, and<br />
bactericides.<br />
– Soil improvement agents such as fertilisers,<br />
trace metal additives, bacterial action control<br />
stimulants, and soil consolidation agents (if<br />
used for agricultural purposes).<br />
– Veterinary products such as disease control<br />
agents, nutritional agents, and veterinary<br />
vaccines.<br />
8
DWPI PATENT COVERAGE<br />
• Other chemical compounds (non-polymeric), as well<br />
as the apparatus and novel catalysts for producing<br />
them. For example, compounds used in cosmetics,<br />
fuels, dyes and more).<br />
• Includes their production, purification, use, detection,<br />
removal, and phase changes<br />
• Exceptions<br />
– Monomers taking part in a polymerisation reaction unless the<br />
patent is concerned with the production or purification of the<br />
monomer<br />
– Starting materials for a chemical reaction unless the patent is<br />
concerned with the production or purification of the starting<br />
material.<br />
– Polymerisation catalysts are not normally classified in<br />
Section E unless the novelty of the invention is the catalyst.<br />
– Mixtures of compounds described as a cut (i.e. hydrocarbon<br />
feedstock) in a petrochemical process (usually)<br />
– Highly complex, non-stoichiometric compounds, e.g. those<br />
used as fluorescent materials, might not bem but simpler<br />
compounds normally are.<br />
– Solvents and very common reagents, e.g. water<br />
9
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
10
COMPOUND COVERAGE – WHICH<br />
COMPOUNDS ARE COVERED?<br />
The following specific and Markush structures are indexed with BCE<br />
Chemical Fragmentation Codes and the Merged Markush Service;<br />
• All compounds and reaction intermediates stated to be novel<br />
• Products of new processes<br />
• New uses of known materials<br />
• Materials detected and detecting agents<br />
• Detection media<br />
• Materials recovered or purified in new ways<br />
• Materials removed and removing agents (only since 1977, unless they<br />
were the only chemicals in the invention that could be indexed)<br />
• Components of compositions that are essential to the invention<br />
• Novel catalysts (1970+)<br />
• Activities, properties, and uses<br />
• Chemical formulations and apparatus<br />
11
COMPOUND COVERAGE – WHICH<br />
COMPOUNDS ARE COVERED?<br />
The following specific structures are also indexed with<br />
<strong>Derwent</strong> Registry numbers<br />
• It is on the list of ~2100 compounds in the DRN<br />
• Significant compounds or significant non-metallic<br />
elements mentioned in the claims or examples<br />
– An example of an insignificant compound is a solvent<br />
mentioned in a process in which any solvent may be used.<br />
More details are in “CPI Chemical Indexing Guidelines Indexing<br />
of Chemical and Pharmaceutical <strong>Patents</strong>”,<br />
http://science.thomsonreuters.com/scientific/m/pdfs/mgr/che<br />
mical_index_guidelines.pdf<br />
12
COMPOUND COVERAGE – WHICH<br />
COMPOUNDS ARE COVERED?<br />
The following specific structures are also indexed with the <strong>Derwent</strong><br />
Chemistry Resource<br />
• All claimed compounds up to a maximum of ~99. This number is<br />
reduced if a Markush is also needed. (Max no. of DCR + Markush<br />
records =99.).<br />
• At least 1 example, which should be the best example illustrating the<br />
invention (usually the one in the abstract). If the abstract (best) example<br />
is also claimed, then another should be selected.<br />
• Further examples input at analysts discretion, but more should be<br />
selected if there are examples which are structurally dissimilar from<br />
those claimed, but still representative of the Markush.<br />
• Selected examples should be "real" not prophetic; i.e. should have<br />
supporting data such as preparative data, activity data etc.<br />
• Compounds from the disclosure can be indexed at the Analysts<br />
discretion. Usually these would be if there are no (or few) claimed or<br />
exemplified compounds, or if there are novel disclosed compounds that<br />
are not claimed.<br />
13
COMPOUND COVERAGE – WHICH<br />
COMPOUNDS ARE COVERED?<br />
Indexing year Patent says<br />
, for example where R 1 =H,<br />
R 2 R O<br />
=H [i.e. Penicillin G]<br />
(a Markush) (a specific example of the<br />
Markush)<br />
1<br />
CH<br />
3<br />
CO H<br />
2<br />
A specific which is not part of a<br />
Markush<br />
1963 BCE BCE<br />
1981 BCE DRN 1<br />
BCE, DRN 1<br />
1987 BCE, MMS DRN 1<br />
BCE, MMS, DRN 1<br />
1999 BCE, MMS DRN 1 , DCR BCE, MMS, DRN 1 , DCR<br />
Note 1; DRNs are applied if there is a number representing the compound<br />
R 2<br />
O<br />
NH<br />
N<br />
S<br />
CH 3<br />
CO 2 H<br />
O<br />
C<br />
O<br />
14
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
15
COMPOUND COVERAGE – WHAT INFORMATION<br />
ABOUT THE COMPOUNDS IS COVERED*?<br />
* Besides the structure itself<br />
• USES of novel and known materials<br />
• Synthesis<br />
• Chemical formulations and apparatus<br />
• Materials detected and detecting agents<br />
• Detection media<br />
• Materials recovered or purified in new ways<br />
• Materials removed and removing agents (only since 1977, unless they<br />
were the only chemicals in the invention that could be indexed)<br />
• Components that are essential to the inventive formulation<br />
• Novel catalysts (1970+)<br />
• Activities, properties, and uses<br />
16
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
17
STRUCTURE OF A DCR RECORD<br />
DCR number (used to find the biblio AN.S DCR-90406<br />
record covering this cpd)<br />
DCSE 90406-0-0-0<br />
Preferred chemical name CN.P CEPHALOSPORIN-C<br />
Systematic chemical name CN.S 3-Acetoxymethyl-7-(5-amino-5-carboxypentanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic<br />
acid<br />
Synonyms SY CEPHALOSPORIN C; CEPHALOSPORIN-C;<br />
VIFAZOLIN<br />
Molecular formula MF C16 H21 N3 O8 S<br />
Segment molecular formulae SMF C16 H21 N3 O8 S *1; TOTAL *1; TYPE *1<br />
Molecular weight MW 415.4251<br />
<strong>Structure</strong> <strong>Derwent</strong> Compound Number SDCN R00220<br />
<strong>Structure</strong> <strong>Derwent</strong> Registry Number SDRN 0220<br />
Class of compound CC BETA LACTAMS<br />
18
AGENDA<br />
•Part I<br />
– THE PROBLEM; WHY IS IT DIFFICULT TO SEARCH<br />
CHEMICAL STRUCTURES IN PATENTS?<br />
– SOLUTION; DWPI STRUCTURAL REPRESENTATIONS<br />
– DWPI PATENT COVERAGE<br />
– COMPOUND COVERAGE – WHICH COMPOUNDS ARE<br />
COVERED?<br />
– COMPOUND COVERAGE – WHAT INFORMATION ABOUT<br />
THE COMPOUNDS IS COVERED?<br />
– STRUCTURE OF A DCR RECORD<br />
• Part II<br />
– CHEMICAL STRUCTURE SEARCH EXAMPLE<br />
– CHEMICAL FRAGMENTATION CODE SEARCH EXAMPLE<br />
– MULTIFILE STRUCTURE SEARCH EXAMPLE<br />
19
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20
<strong>Structure</strong> Searching <strong>Derwent</strong> <strong>World</strong> <strong>Patents</strong><br />
Index ® (DWPI SM ) using <strong>STN</strong> Express ® : Part II<br />
Robert Austin – FIZ Karlsruhe
Agenda<br />
• Chemical structure search example<br />
– The DWPI Chemistry Resource (DCR)<br />
• Chemical fragmentation code search example<br />
– Generating and <strong>searching</strong> queries using <strong>STN</strong> Express<br />
• Multifile structure search example<br />
– Searching in combination with REGISTRY/CAplus SM<br />
2
Chemical structure search example<br />
Search Question:<br />
Search for DWPI patent references to specific<br />
carbapenem derivatives of substructure (I)<br />
(I)<br />
Learn more about the basics of structure <strong>searching</strong>:<br />
http://www.cas.org/support/stngen/stndoc/structure.html.<br />
3
Chemical structure search options<br />
• Exact search (EXA)<br />
– Retrieves specific compounds and isotopes<br />
• Family search (FAM)<br />
– Retrieves specific compounds, isotopes, salts and mixtures<br />
• Closed Substructure Search (CSS)<br />
– Allows for substitution at defined positions<br />
• Substructure Search (SSS)<br />
– Allows for substitution at any position<br />
• Sample search (SAM)<br />
– Free-of-charge pre-search<br />
• Subset search (SUBSET)<br />
– <strong>Structure</strong> search on a database subset<br />
• Batch search (BATCH)<br />
– For broad structure queries which may reach system limits<br />
4
How to run a structure search in DWPI<br />
1. Draw & save the structure query in standard<br />
format with <strong>STN</strong> Express (or <strong>STN</strong> on the Web)<br />
2. Upload the structure query to DWPI on <strong>STN</strong><br />
3. Run the structure search, e.g.:<br />
a. Sample search => S L1 SSS SAM<br />
b. Full search => S L1 SSS FULL<br />
4. Retrieve DWPI patent records<br />
E.g.: => S L2/DCR<br />
5. Display DWPI patent records with DCR hit<br />
structures (HITSTR) in-context<br />
E.g.: => D L3 1- FULLG HITSTR<br />
5
Draw & save the structure query in standard<br />
format with <strong>STN</strong> Express<br />
6
Upload the structure query to DWPI on <strong>STN</strong><br />
Upload the query with the ‘Q’ button.<br />
7
=><br />
Uploading C:\. . . .\My Documents\<strong>STN</strong> Express 8.4\Queries\CARBAPENEM.str<br />
L1 STRUCTURE UPLOADED<br />
=> D<br />
L1 HAS NO ANSWERS<br />
L1 STR<br />
<strong>Structure</strong> attributes must be viewed using <strong>STN</strong> Express query preparation.<br />
=> S L1 SSS SAM<br />
Run a sample structure search<br />
SAMPLE SEARCH INITIATED 15:58:51 FILE 'WPIX'<br />
SAMPLE SCREEN SEARCH COMPLETED - 157 TO ITERATE<br />
100.0% PROCESSED 157 ITERATIONS 50 ANSWER<br />
. . . .<br />
L2 50 SEA SSS SAM L1<br />
The uploaded structure query (L1).<br />
Option: display the query (L1), to<br />
verify that the Upload was successful.<br />
Run a substructure (SSS) sample<br />
(SAM) search using the query (L1).<br />
50 compounds are retrieved (L2).<br />
8
=> D SCAN<br />
Review some answers using D SCAN<br />
L2 50 ANSWERS WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
CN.S 3-{5-[2-(7-Fluoro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethylcarbamoyl]pyrrolidin-3-ylsulfanyl}-6-(1-hydroxy-ethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic<br />
acid<br />
MF C25 H30 F N3 O7 S<br />
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):3<br />
The effectiveness of<br />
the query (L1) may be<br />
assessed by reviewing<br />
some records (L2), e.g.<br />
using the free-ofcharge<br />
SCAN format.<br />
L2 50 ANSWERS WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
CN.S 3-{5-[2-(7-Fluoro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethylcarbamoyl]pyrrolidin-3-ylsulfanyl}-6-(1-hydroxy-ethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic<br />
acid<br />
MF C25 H30 F N3 O7 S<br />
. . . .<br />
9
=> S L1 SSS FUL<br />
Run a substructure (SSS) full-file<br />
FULL SEARCH INITIATED 15:59:53 FILE (FUL) 'WPIX' search using the query (L1).<br />
FULL SCREEN SEARCH COMPLETED - 1444 TO ITERATE<br />
100.0% PROCESSED 1444 ITERATIONS<br />
1210 ANSWERS<br />
. . .<br />
L3 1210 SEA SSS FUL L1<br />
=> S L3/DCR<br />
L4 678 L3/DCR<br />
Run a full structure search<br />
1210 compounds are retrieved (L3).<br />
678 DWPI patent records are retrieved (L4).<br />
10
Retrieve and display DWPI patent records<br />
=> D BIB HITSTR<br />
L4 ANSWER 1 OF 678 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2011-J51474 [201150] WPIX<br />
TI Producing biosensor for identifying anti-infective substances by<br />
selecting clones with anti-infective-responsive reporter expression<br />
and identifying clones exhibiting different anti-infective-responsive<br />
reporter expression as biosensors<br />
DC B04; D16; S03<br />
IN BUMANN D; HAHN C; MECKLENBRAEUKER I; RUBNER Y; SCHLEBERGER C<br />
PA (UYFR-N) UNIV FREIBURG ALBERT-LUDWIGS<br />
CYC 125<br />
PIA EP 2348127 A1 20110727 (201150)* EN 29[6]<br />
WO 2011089260 A1 20110728 (201150) EN<br />
ADT EP 2348127 A1 EP 2010-732 20100125; WO 2011089260 A1 WO 2011-EP50959<br />
20110125<br />
PRAI EP 2010-732 20100125<br />
AN.S DCR-97728<br />
CN.P IMIPENEM<br />
CN.S 3-(2-Formimidoylamino-ethylsulfanyl)-6-(1-hydroxy-ethyl)-7-oxo-1-azabicyclo[3.2<br />
.0]hept-2-ene-2-carboxylic acid<br />
SDCN R15097<br />
Display the DWPI patent<br />
records with in-context hit<br />
structures (HITSTR).<br />
11
Searches may be refined using roles<br />
• “Roles” in DWPI describe the function of a<br />
compound in the patent, e.g.<br />
– Compound is prepared, purified or part of a mixture<br />
– Compound is claimed or from the examples<br />
• DCR compounds can have two types of roles<br />
assigned in DWPI<br />
– 2-3-letter codes in the IT-display (DCR Roles)<br />
– Single-letter codes in the CMC display (DCN Roles)<br />
• Roles can be linked to DCR numbers in the DCR<br />
search field using the (T)-proximity operator<br />
12
Example: DCR role <strong>searching</strong> for preparations<br />
=> S L3/DCR (T) (PRD OR P OR NEW OR N)/DCR<br />
L5 290 L3/DCR (T) (PRD OR P OR NEW OR N)/DCR<br />
=> D TRIAL HIT 2<br />
L3 = carbapenem<br />
structure search.<br />
Use (T)-operator to link DCR<br />
L1 ANSWER 2 OF 290 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2011-G80386 [201143] WPIX<br />
numbers to their roles (/DCR).<br />
TI Preparing carbapenem derivatives, useful as antibacterial agent,<br />
comprises contacting or incubating a carbapenem substrate with ThnQ<br />
enzyme<br />
DC B02; D16<br />
IPCI A61K0031-407 [I,A]; A61P0031-00 [I,A]; C07D0477-20 [I,A]; . . . .<br />
MC CPI: B02-P; B06-D04; B11-A02A3; B14-A01; D05-A02A; D05-C<br />
IT UPIT 20110708<br />
108756-CL 108756-PRD; 2512871-CL 2512871-PRD; 2512872-CL<br />
2512872-PRD; 2512870-CL 2512870-PRD; 1109-67201-CL . . . .<br />
CMC UPB 20110708<br />
M2 *01* C108 C810 D011 D013 D016 PRD, D019 P – preparation D030 D690 H1 roles. H100 H181 H4 H401<br />
H481 H5 H592 H8 H9 J0 J011 J1 J111 J5 J521 L9 L941 M280 M312<br />
M322 M331 M332 M340 M342 NEW, M373 N – M383 new compound M391 M412 M511 roles.<br />
M520 M530<br />
M540 M720 M800 N134 N224 N342 N511 N512 N513 P220 Q233 M905<br />
M904<br />
RIN: 41252<br />
DCN: R04390-K R04390-P<br />
DCR: 108756-K 108756-P<br />
DCR-108756: Thienamycin.<br />
. . . .<br />
13
DCR searches may also be refined using<br />
chemical fragmentation codes (CMC)<br />
=> S L3/DCR (P) (Q262 OR Q263 OR P94!)/M0,M2,M3<br />
L6 57 L3/DCR (P) (Q262 OR Q263 OR P94!)/M0,M2,M3<br />
=> D AN TI HIT<br />
L3 = carbapenem<br />
structure search.<br />
WPIDS/WPIX-users can link DCR<br />
numbers with fragmentation codes<br />
L6 ANSWER 2 OF 57 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2011-B76492 [201118] WPIX via the (P)-proximity operator.<br />
TI Anti-infective composition, e.g. used for coating medical device<br />
comprises antimicrobial compound, fatty acid, and glyceride, the fatty<br />
acid and glyceride being crosslinked<br />
CMC UPB 20110315<br />
M2 *17* C101 C108 C550 C800 C801 C802 C804 C805 C807 D013 D019 D690<br />
H4 H401 H481 H5 H592 H8 H9 J0 J011 J1 J111 J5 J521 K0 L3<br />
L340 L9 L941 M280 M312 M322 M331 M332 M340 M342 M373 M383<br />
M391 M412 M431 M511 M520 M530 M540 M782 P210 P220 P942 Q261<br />
(P)<br />
Q262 R022 R043 R052 M905 M904<br />
RIN: 41252<br />
DCN: R15097-K R15097-M<br />
DCR-97728: Imipenem.<br />
DCR: 97728-K 97728-M<br />
Example: Q263 = sunscreen agent. Q262 = skin protection (except Q263). P94+ = burn, wound and skin treatments.<br />
14
Chemical fragmentation code search example<br />
Search Question:<br />
Search for DWPI patent references to all<br />
carbapenem derivatives of substructure (I)<br />
(I)<br />
15
How to run a fragmentation code search<br />
1. Draw & save the structure query in WPI format<br />
2. Select Query and Generate WPI strategy from<br />
the main <strong>STN</strong> Express window<br />
3. Select the fields to be searched, e.g. /M0,M2,<br />
and the strategy is generated and saved<br />
4. Logon to <strong>STN</strong>, access WPIDS or WPIX, then<br />
select Query and Run Command File<br />
5. Select the command file – this runs line-by-line<br />
automatically – and review the results<br />
16
Open, Draw and save the query structure in<br />
“WPI” format<br />
Draw and<br />
save the WPI<br />
structure.<br />
Note: By convention, unlike an <strong>STN</strong><br />
structure search, all unsubstituted<br />
positions are assumed to be H.<br />
Open a new WPI format<br />
drawing window.<br />
17
Alternatively a standard format structure can<br />
be converted to a WPI format structure<br />
A standard <strong>STN</strong> structure<br />
query can usually be<br />
converted to WPI format,<br />
for generating a<br />
fragmentation code query.<br />
18
Use <strong>STN</strong> Express to generate the<br />
fragmentation code script<br />
19
Select the search fields (subheadings) and<br />
generate the fragmentation codes<br />
<strong>STN</strong> Express search field options:<br />
/M0 Pre-1970 Pharma/agrochem<br />
/M2 1970-date Pharma/agrochem<br />
/M3 1970-date Other chemicals (excl. M4)<br />
/M4 1970-date Dyes & pigments<br />
Other fragmentation code fields<br />
/M1 1970-date Natural products<br />
/M5 1963-1999 Steroids<br />
/M6 1976-date Galenicals/formulations<br />
20
DWPI fragmentation code strategy is<br />
generated in Command File format<br />
Tip: Check that any manual edits<br />
you make are valid codes, with<br />
Utilities, Check Command File.<br />
21
Use Run Command File to execute the<br />
fragmentation code search online<br />
22
The command file code query runs<br />
automatically line-by-line<br />
=> S (D690(P)H401(P)H481(P)J111(P)J521(P)M331(P)M412)/M0,M2<br />
L7 2230 (D690(P)H401(P)H481(P)J111(P)J521(P)M331(P)M412)/M0,M2<br />
=> S L7(P)(M511(P)M520(P)M530(P)M540)/M2<br />
L8 1274 L7(P)(M511(P)M520(P)M530(P)M540)/M2<br />
=> S L8(P)(M280(P)M312(P)M321(P)M340(P)M342(P)M391(P). . . .)/M2<br />
L9 771 L8(P)(M280(P)M312(P)M321(P)M340(P)M342(P)M391(P). . . .)/M2<br />
=> S L9(P)41252/RIN<br />
L10 234 L9(P)41252/RIN<br />
=> S L10(P)(D011(P)D013(P)J011(P)"L941")/M2<br />
L11 146 L10(P)(D011(P)D013(P)J011(P)"L941")/M2<br />
=> S (L7(P)M900/M0) OR (L8(P)M901/M2) OR (L10(P)M902/M2) OR L11<br />
L12 154 (L7(P)M900/M0) OR (L8(P)M901/M2) OR (L10(P)M902/M2) OR L11<br />
. . . .<br />
=> S L15(NOTP)("L8" OR M1)/M2<br />
L16 94 L15(NOTP)("L8" OR M1)/M2<br />
The Command File runs<br />
automatically line-by-line.<br />
<strong>STN</strong> Express links and groups codes<br />
together into correctly formatted queries.<br />
Note: A relatively small answer<br />
set (L16) is retrieved because this<br />
is not a substructure search.<br />
23
Fragmentation code searches may also be<br />
refined with role codes<br />
=> S L16 (P) (M720 OR M710)/M2<br />
L17 78 L16 (P) (M710 OR M720)/M2<br />
=> D AN TI HITCMC<br />
L16 = carbapenem<br />
code search.<br />
M720 – preparation role code.<br />
L17 ANSWER 1 OF 78 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2009-F45171 [200966] WPIX<br />
TI New 4-alkyl-7-oxo-1-azabicyclo- (3,2,0)-hept-2-ene-2-carboxylic acid<br />
derivative for use in preparing medicine for treating and/or<br />
preventing infectious diseases<br />
CMC UPB 20091015<br />
M2 *05* B614 B711 B720 B731 B743 The B744 HITCMC B760 format B791 B793 is often B794 helpful B831 B832 for<br />
C316 D011 D013 D014 D019 displaying D021 D022 hit fragmentation D601 D690 E720 paragraphs.<br />
. . . .<br />
H323 H341 H401 H402 H404 H405 H421 H423 H441 H481 H482 H484<br />
H521 H522 H523 H541 H592 H600 H608 H609 H621 H622 H623 H641<br />
H685 H689 H721 H722 J011 J012 J013 J014 J111 J112 J113 J131<br />
J171 J172 J173 J211 J271 J272 J311 J312 J331 J371 J372 J373<br />
J521 J522 J523 J581 J582 K353 K399 K620 K640 K699 K810 L142<br />
L143 L199 L250 L410 L431 L463 L543 L640 L650 L660 L699 L721<br />
L910 L941 L943 L999 M121 M126 M132 M142 M143 M150 . . . .<br />
M650 M710 M771 P210 P220 M905 M904<br />
RIN: 00904 41252<br />
MCN: 1058-36001-N This hit is a Markush compound.<br />
M710 – new compound role code.<br />
24
Option: Edit the fragmentation code query,<br />
to run a full substructure search….<br />
Manually edit, check and save<br />
a broader, substructure query.<br />
25
Run the edited fragmentation code query<br />
=> S (D690(P)J11!(P)J52!(P)(M412 OR M411))/M0,M2<br />
L18 3236 (D690(P)J11!(P)J52!(P)(M412 OR M411))/M0,M2<br />
=> S L18(P)(M511 OR M512 OR M513)/M2<br />
L19 3218 L18(P)(M511 OR M512 OR M513)/M2<br />
=> S L19(P)(M321 OR M322 OR M323)/M2<br />
L20 3100 L19(P)(M321 OR M322 OR M323)/M2<br />
=> S L20(P)41252/RIN<br />
L21 1275 L20(P)41252/RIN<br />
=> S L21(P)(D013(P)(D011 OR D019 OR D014)(P)"L941")/M2<br />
L22 1267 L21(P)(D013(P)(D011 OR D019 OR D014)(P)"L941")/M2<br />
=> S (L18(P)M900/M0) OR (L19(P)M901/M2) OR (L21(P)M902/M2) OR L22<br />
L23 1285 (L18(P)M900/M0) OR (L19(P)M901/M2) OR (L21(P)M902/M2) OR L22<br />
=> S L23(NOTP)"L1"/M2<br />
L24 1283 L23(NOTP)"L1"/M2<br />
The Command File runs<br />
automatically line-by-line.<br />
Note: This is a substructure search (L24).<br />
26
Review fragmentation code answers<br />
=> D AN TI HITCMC FRAGHITSTR<br />
The fragmentation code hit<br />
structure (FRAGHITSTR) format<br />
L24 ANSWER 1 OF 1283 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2011-J51474 [201150] WPIX<br />
displays the DCR structure for any<br />
TI Producing biosensor for identifying anti-infective substances by<br />
selecting clones with anti-infective-responsive specific compounds reporter retrieved.<br />
expression<br />
and identifying clones exhibiting different anti-infective-responsive<br />
reporter expression as biosensors<br />
CMC UPB 20110805<br />
M2 *06* C101 C108 C550 C800 C801 C802 C804 C805 C807 D013 D019 D690<br />
H4 H401 H481 H5 H592 H8 H9 J0 J011 J1 J111 J5 J521 K0 L3<br />
L340 L9 L941 M280 M312 M322 M331 M332 M340 M342 M373 M383<br />
M391 M412 M431 M511 M520 M530 M540 M782 M800 Q233 M905 M904<br />
RIN: 41252<br />
DCN: R15097-K R15097-M<br />
DCR: 97728-K 97728-M<br />
AN.S DCR-97728<br />
CN.P IMIPENEM<br />
CN.S 3-(2-Formimidoylamino-ethylsulfanyl)-6-(1-hydroxy-ethyl)-7-oxo-1-azabicyclo[3.2<br />
.0]hept-2-ene-2-carboxylic acid<br />
SDCN R15097<br />
. . . .<br />
27
Option: Use the (NOTP) operator to exclude hits<br />
already found via the DCR structure search<br />
=> S L24 (NOTP) L4<br />
L25 819 L24 (NOTP) L4<br />
=> D AN TI HITCMC<br />
L24 = carbapenem code search.<br />
L4 = carbapenem structure search.<br />
L25 ANSWER 1 OF 819 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2011-H38000 [201146] WPIX<br />
TI New carbapenem derivatives useful for treatment of infection by<br />
bacteria e.g. methicillin-resistant staphylococcus aureus<br />
CMC UPB 20110720<br />
M2 *17* C316 D013 D014 D690 F011 F012 F014 F423 G010 G011 . . . .<br />
H682 H683 H684 H685 H686 H689 H8 H9 J0 J012 J013 J014 J111<br />
J131 J132 J133 J171 J172 J173 J211 J241 J242 J3 J311 J331<br />
J332 J341 J342 J371 J372 J373 J5 J521 J581 J582 J583 K353<br />
K399 K442 K499 L143 L145 L199 L640 L650 L660 L699 L9 L941 M1<br />
M126 M142 M210 M211 M212 M213 M214 M215 M216 M231 M232 M233<br />
M240 M262 M271 M272 M273 M281 M282 M283 M311 M312 M313 M314<br />
M315 M321 M322 M323 M331 M332 M333 M340 M342 M349 M353 M362<br />
M372 M373 M381 M382 M383 M391 M392 M393 M412 M511 M521 M531<br />
M540 M630 M640 M650 M710 P210 P220 P241 P420 P714 M905 M904<br />
RIN: 41252<br />
This hit is a Markush compound.<br />
MCN: 1111-00001-N<br />
28
=> D IFULLG<br />
If we explore this answer further…<br />
L25 ANSWER 1 OF 819 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
ACCESSION NUMBER: 2011-H38000 [201146] WPIX Full-text<br />
TITLE: New carbapenem derivatives useful for treatment of<br />
infection by bacteria e.g. methicillin-resistant<br />
staphylococcus aureus<br />
DERWENT CLASS: B02<br />
INVENTOR: DONG Y; HUANG Z<br />
PATENT ASSIGNEE: (DONG-I) DONG Y; (HUAN-I) HUANG Z<br />
COUNTRY COUNT: 1<br />
PATENT INFORMATION:<br />
PATENT NO KIND DATE WEEK LA PG MAIN IPC<br />
-----------------------------------------------------------------<br />
US 20110160177 A1 20110630 (201146)* EN 17[0]<br />
APPLICATION DETAILS:<br />
Use the IFULLG format to<br />
see patent family, abstract,<br />
and selected drawing image.<br />
PATENT NO KIND APPLICATION DATE<br />
------------------------------------------------------------------<br />
US 20110160177 A1 US 2009-650742 20091231<br />
PRIORITY APPLN. INFO: US 2009-650742 20091231<br />
INT. PATENT CLASSIF.:<br />
IPC ORIGINAL: A61K0031-397 [I,A]; A61P0031-00 [I,A]; A61P0031-12<br />
[I,A];<br />
C07D0487-04 [I,A]<br />
USCLASS NCLM: 514/210.130<br />
NCLS: 540/350.000<br />
. . . .<br />
29
Display formats for reviewing chemical<br />
fragmentation codes in DWPI<br />
D CODE All codes, indexing and classes<br />
D CMC All chemical codes, M0-M6<br />
D M2, etc Pharma/Agrochem only, etc<br />
D RIN Ring Index Numbers only<br />
D HITCMC The hit fragmentation code<br />
paragraph(s) found in a<br />
fragmentation code search<br />
D FRAGHITSTR The DCR structure for any<br />
specific compounds retrieved in<br />
a fragmentation code search<br />
30
Multifile structure search example<br />
Search Question:<br />
Search for all patent references of cetirizine,<br />
including salts and mixtures<br />
31
Multifile structure <strong>searching</strong> using<br />
DCR/DWPI and REGISTRY/CAplus<br />
1. Prepare a suitable standard structure query for<br />
REGISTRY/CAplus and DCR/DWPI<br />
2. Run the structure search in REGISTRY/CAplus<br />
3. Display CAplus records of interest<br />
4. Run the structure search in DCR/DWPI, and<br />
remove duplicates between CAplus and DWPI<br />
5. Display any additional DWPI records<br />
Note: A comprehensive <strong>STN</strong> search would also include<br />
CAS MARPAT and DWPI Chemical Fragmentation Codes.<br />
32
=> FILE REGISTRY<br />
Run a sample structure search<br />
=><br />
Uploading C:\. . . .\My Documents\<strong>STN</strong> Express 8.4\Queries\cetirizine.str<br />
L1 STRUCTURE UPLOADED<br />
=> D<br />
L1 HAS NO ANSWERS<br />
L1 STR<br />
<strong>Structure</strong> attributes must be viewed using <strong>STN</strong> Express query preparation.<br />
=> S L1 FAM SAM<br />
SAMPLE SEARCH INITIATED 18:58:00 FILE 'REGISTRY'<br />
SAMPLE SCREEN SEARCH COMPLETED - 14 TO ITERATE<br />
. . . .<br />
L2 3 SEA FAM SAM L1<br />
The uploaded structure query (L1).<br />
Option: display the query (L1), to<br />
verify that the Upload was successful.<br />
Run a family (FAM) sample (SAM)<br />
search using the query (L1).<br />
3 compounds are retrieved (L2).<br />
33
=> D SCAN<br />
Review some answers using D SCAN<br />
L2 3 ANSWERS REGISTRY COPYRIGHT 2011 ACS on <strong>STN</strong><br />
IN Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1piperazinyl]ethoxy]-,<br />
sodium salt (1:1)<br />
MF C21 H25 Cl N2 O3 . Na<br />
Absolute stereochemistry.<br />
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):2<br />
L2 3 ANSWERS REGISTRY COPYRIGHT 2011 ACS on <strong>STN</strong><br />
IN Acetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1piperazinyl]ethoxy]-,<br />
4-methylbenzenesulfonate (1:1)<br />
MF C21 H25 Cl N2 O3 . C7 H8 O3 S<br />
. . . .<br />
The effectiveness of<br />
the query (L1) may be<br />
assessed by reviewing<br />
some records (L2), e.g.<br />
using the free-ofcharge<br />
SCAN format.<br />
34
=> S L1 FAM FUL<br />
Run a family (FAM) full-file (FUL)<br />
FULL SEARCH INITIATED 18:58:25 FILE 'REGISTRY' search using the query (L1).<br />
FULL SCREEN SEARCH COMPLETED - 380 TO ITERATE<br />
100.0% PROCESSED 380 ITERATIONS 85 ANSWERS<br />
SEARCH TIME: 00.00.01<br />
L3 85 SEA FAM FUL L1<br />
=> FILE HCAPLUS<br />
=> S L3 AND P/DT<br />
L4 761 L3 AND P/DT<br />
Run a full structure search<br />
The full file structure search retrieves<br />
85 REGISTRY records (L3).<br />
The full file structure search (L3) retrieves<br />
761 patent records (P/DT) in CAplus (L4).<br />
35
Example: CAplus answer retrieved<br />
=> D BIB HITSTR<br />
L4 ANSWER 1 OF 761 HCAPLUS COPYRIGHT 2011 ACS on <strong>STN</strong><br />
AN 2011:967083 HCAPLUS Full-text<br />
TI Oral complex composition comprising pseudoephedrine and levocetirizine<br />
IN Woo, Jong Soo; Park, Jae Hyun; Kim, Yong Il; Na, Young Jun; . . . .<br />
PA Hanmi Holdings Co., Ltd., S. Korea<br />
SO PCT Int. Appl., 29pp.<br />
CODEN: PIXXD2<br />
DT Patent<br />
LA English<br />
FAN.CNT 1<br />
PATENT NO. KIND DATE APPLICATION NO. DATE<br />
--------------- ---- -------- -------------------- --------<br />
PI WO 2011093612 A2 20110804 WO 2011-KR367 20110118<br />
. . . .<br />
IT 130018-77-8<br />
RL: PKT (Pharmacokinetics); THU (Therapeutic use); BIOL (Biological<br />
study); USES (Uses)<br />
(oral complex composition comprising pseudoephedrine and<br />
levocetirizine)<br />
RN 130018-77-8 HCAPLUS<br />
CN Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1piperazinyl]ethoxy]-<br />
(CA INDEX NAME)<br />
Display CAplus patent<br />
records with in-context<br />
hit structures (HITSTR).<br />
36
Repeat the structure search in DCR<br />
=> FILE WPIX<br />
=> S L1 FAM FUL<br />
FULL SEARCH INITIATED 18:59:24 FILE 'WPIX'<br />
FULL SCREEN SEARCH COMPLETED - 49 TO ITERATE<br />
100.0% PROCESSED 49 ITERATIONS<br />
44 ANSWERS<br />
SEARCH TIME: 00.00.02<br />
L5 44 SEA FAM FUL L1<br />
=> S L5/DCR<br />
L6 611 L5/DCR<br />
Access the <strong>Derwent</strong> <strong>World</strong> <strong>Patents</strong> Index<br />
(DWPI) (files WPINDEX, WPIDS or WPIX).<br />
Repeat the structure search<br />
using the same query (L1).<br />
The full file family search<br />
retrieves 44 DCR records (L5).<br />
The 44 DCR records (L5) retrieve<br />
611 patent records (L6).<br />
37
Retrieve the unique DWPI records<br />
=> TRANSFER L4 1- PNK<br />
Use TRANSFER PNK to<br />
L7 TRANSFER L4 1- PNK : 4752 crossover TERMSthe<br />
CAplus<br />
L8 885 L7<br />
results (L4) to DWPI (L8).<br />
=> S L6 NOT L8<br />
L9 117 L6 NOT L8<br />
The DCR/DWPI search (L6) adds<br />
117 unique inventions (L9) to the<br />
REGISTRY/CAplus results (L4).<br />
PNK = The patent number/kind code field. This is the most precise field<br />
to use when crossing over results between <strong>STN</strong> patent databases.<br />
38
=> D AN TI 1-50<br />
Review the unique DWPI records<br />
L9 ANSWER 1 OF 117 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2011-J36917 [201149] WPIX<br />
TI Interleukin-containing composition, comprises interleukin-1 and a<br />
cyclooxygenase inhibitor, which is diclofenac<br />
. . . .<br />
L9 ANSWER 8 OF 117 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2010-K89255 [201064] WPIX<br />
TI Oil in water emulsion aerosol foam, useful for treating a skin disease<br />
e.g. acne and psoriasis, composition comprises active agent, water,<br />
oil, oil miscible organic solvent, surfactant component and propellant<br />
. . . .<br />
L9 ANSWER 13 OF 117 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2010-F66310 [201037] WPIX<br />
TI Making levocetirizine involves resolving pair of diastereomer of<br />
piperazine compound into single diastereomer, and converting single<br />
diastereomer of piperazine compound with<br />
1-((4-chloro-phenyl)-phenyl-methyl)-piperazine into levocetirizine<br />
. . . .<br />
L9 ANSWER 38 OF 117 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2009-J67366 [200936] WPIX<br />
TI Orally disintegrating tablet useful for delivering main ingredient<br />
e.g. cetirizine hydrochloride for treating allergy, comprises main<br />
ingredient having specified water solubility and does not contain<br />
binder<br />
. . . .<br />
39
Example: DWPI answer retrieved<br />
=> D BIB HITSTR 13<br />
L1 ANSWER 13 OF 117 WPIX COPYRIGHT 2011 THOMSON REUTERS on <strong>STN</strong><br />
AN 2010-F66310 [201037] WPIX<br />
TI Making levocetirizine involves resolving pair of diastereomer of<br />
piperazine compound into single diastereomer, and converting single<br />
diastereomer of piperazine compound with<br />
1-((4-chloro-phenyl)-phenyl-methyl)-piperazine into levocetirizine<br />
DC B03; B05<br />
IN FIRET J J; ZHU J<br />
PA (SYNT-N) SYNTHON BV<br />
CYC 122<br />
PIA WO 2010057515 A1 20100527 (201037)* EN 35[0]<br />
NL 1037485 C 20100727 (201140) NL<br />
ADT WO 2010057515 A1 WO 2008-EP9977 20081121; NL 1037485 C NL 2009-1037485<br />
20091120<br />
PRAI WO 2008-EP9977 20081121<br />
AN.S DCR-174423<br />
CN.P LEVOCETIRIZINE<br />
CN.S (2-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-ethoxy)-acetic<br />
acid<br />
SDCN RA0WVA<br />
. . . .<br />
40
Summary<br />
• Chemical structure search example<br />
– The DWPI Chemistry Resource (DCR)<br />
• Chemical fragmentation code search example<br />
– Generating and <strong>searching</strong> queries using <strong>STN</strong> Express<br />
• Multifile structure search example<br />
– Searching in combination with REGISTRY/CAplus<br />
41
CAS<br />
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