Searching the CA and CAplus Files with the Enhanced CAS Role Indicators Eva M. Hedrick Maria G.V. Rosenthal Sandra L. Augustine

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1 Searching the CA and CAplus Files with the Enhanced CAS Role Indicators Eva M. Hedrick Maria G.V. Rosenthal Sandra L. Augustine

2 The CAS Roles were first introduced in 1994 Powerful CAS indexing terms that enable you to search for precise information on substances Assigned to every indexed substance and to controlled index terms for classes of compounds

3 Now, CAS Roles have been improved Result of two-year project during which we asked customers what changes they would like to see Focused on new directions in science Validated proposals with customers

4 Some of the enhancements are... Combinatorial Roles More specific biological Roles More specific process Roles Reagent Roles

5 What about the Roles in pre-2002 CA/CAplus? Back file will be updated in phases More information will be available later this year

6 Benefits of enhanced Role Indicators New Roles for combinatorial chemistry simplify searching New process Roles make searching more precise New biological Roles make searching more convenient and comprehensive

7 The new combinatorial Roles simplify searching New super Role CMBI Combinatorial Study CPN Combinatorial Preparation CRT Combinatorial reactant CRG Combinatorial reagent CUS Combinatorial use CST Combinatorial Study, Unclassified

8 Let s look at an example Vancomycin the prototypical member of the glycopeptide family of antibiotics clinically used antibiotic employed against a variety of drugresistant bacterial strains including methicillin-resistant Staphylococcus aureus (MRSA). The recent emergence of vancomycin resistance, is viewed as a growing threat to public health. Are there any recent combinatorial studies aimed at restoring the potency of this important antibiotic through chemical manipulation of the vancomycin structure?

9 Use the new CMBI Role for easily locating all combinatorial studies => FILE REG => S VANCOMYCIN/CN L1 1 VANCOMYCIN/CN => FILE CAPLUS => S (L1 OR L1/D) (L) CMBI/RL 4084 L1 107 L1/D 202 CMBI/RL L2 1 (L1 OR L1/D) (L) CMBI/RL

10 The title confirms that this is what we are looking for => D BIB ABS HIT L2 ANSWER 1 OF 1 CAPLUS COPYRIGHT 2002 ACS AN 2001: CAPLUS Full-text DN 136:70060 TI Synthesis and biological evaluation of vancomycin dimers with potent activity against vancomycinresistant bacteria: target-accelerated combinatorial synthesis AU Nicolaou, K. C.; Hughes, Robert; Cho, Suk Young; Winssinger, Nicolas; Labischinski, Harald; Endermann, Rainer CS Department of Chemistry and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA, 92037, USA SO Chemistry--A European Journal (2001), 7(17), CODEN: CEUJED; ISSN: PB Wiley-VCH Verlag GmbH DT Journal LA English o o o

11 This article has a lot of citations that represent potentially related articles o o o AB Based on the notion that dimerization and/or variation of amino acid 1 of vancomycin could potentially enhance biol. activity, a series of synthetic and chem.. biol. studies were undertaken in order to discover potent antibacterial agents. We describe two ligation methods (disulfide formation and olefin metathesis) for dimerizing vancomycin derivs. and applications of target-accelerated combinatorial synthesis (e.g., combinatorial synthesis in the presence of vancomycin's target Ac2-L-Lys-D-Ala-D-Ala) to generate libraries of vancomycin dimers. Screening of these compound libraries led to the identification of a number of highly potent antibiotics effective against vancomycin-susceptible, vancomycin-intermediate resistant and, most significantly, vancomycin-resistant bacteria. RE.CNT 66 THERE ARE 66 CITED REFERENCES AVAILABLE FOR THIS RECORD ALL CITATIONS AVAILABLE IN THE RE FORMAT

12 These derivatives are potential candidates for further study as new drugs... o o o IT DP, Vancomycin, dimeric derivs P P P P P P RL: CPN (Combinatorial preparation); PAC (Pharmacological activity); SPN (Synthetic preparation); BIOL (Biological study); CMBI (Combinatorial study); PREP (Preparation) (synthesis and biol. evaluation of vancomycin dimers with potent activity against vancomycinresistant bacteria, including target-accelerated combinatorial synthesis)

13 Without this Role, strategies are more complex Before the introduction of the new valued-added combinatorial roles, it was necessary to include numerous terms in the strategy => S (COMBINATORIAL OR (SPATIAL? (2A) ADDRESS?) OR ((CONCURRENT OR PARALLEL OR SPLIT OR SIMULTANEOUS) (2W) SYNTHE?) OR (SYNTHETIC (1W) LIBRAR?) OR (SYNTHETIC (2W) DIVERS?) OR DIVERSOMER? OR COMBICHEM?) OR ( (POLYMER OR RESIN OR SOLID) (W) (SUPPORT? OR BOUND OR PHASE))

14 The new process Roles make searching more precise CPS Chemical Process EPR Engineering Process PYP Physical Process

15 Let s look at the value of one of the new process Roles I am specifically interested in process engineering studies for industrial scale separation of enantiomers. Can the new roles help?

16 Start with a natural language search => FILE CAPLUS => S (RESOLUTION OR SEPARATION) AND ENANTIOMER RESOLUTION 831 RESOLUTIONS O O O SEPARATION (SEPARATION OR SEPN) ENANTIOMER ENANTIOMERS ENANTIOMER (ENANTIOMER OR ENANTIOMERS) L (RESOLUTION OR SEPARATION) AND ENANTIOMER

17 Even though we cannot specify a specific class or substance for this search, we can add a Role to our strategy => S L1 AND EPR/RL 1778 EPR/RL L2 2 L1 AND EPR/RL

18 Both answers are right on target! => D 1-2 BIB ABS HITIND L2 ANSWER 1 OF 2 CAPLUS COPYRIGHT 2002 ACS AN 2001: CAPLUS Full-text DN 136: TI Electrodialysis System for Large-Scale Enantiomer Separation AU van der Ent, Ed M.; Thielen, Tom P. H.; Stuart, Martien A. Cohen; van der Padt, Albert; Keurentjes, Jos T. F. o o o AB A system was developed for large-scale enantiomer sepns that can be regarded as the scale-up of a capillary electrophoresis system. o o o

19 Both answers are right on target! L2 ANSWER 2 OF 2 CAPLUS COPYRIGHT 2002 ACS AN 2001: CAPLUS Full-text DN 136:87457 TI Modelling multiple chemical equilibria in chiral partition systems AU Koska, J.; Haynes, C. A. o o o AB Ligand-exchange chiral extn. (LEXCEX) technol. For large-scale continuous resolution of enantiomers of amino acids and chiral therapeutics and drug precursors was studied. LEXCEX is based on the o o o IT Ligands RL: EPR (Engineering process); NUU (Other use, unclassified); PEP (Physical, engineering or

20 Specific new biological Roles make searching more convenient and comprehensive COS Cosmetic Use DMA Drug Mechanism of Action NPO Natural Product Occurrence PAC Pharmacological Activity PKT Pharmacokinetics BCP Biochemical Process

21 Let s look at an example of how to use the new cosmetic Role Titanium dioxide, CAS RN , is used in many applications from paints to fillers in plastics. I am only interested in the use of TiO 2 in cosmetics, but I don t want to restrict myself to any specific cosmetic application.

22 We search with the CAS Registry Number and the Role and retrieve 55 answers => FILE HCAPLUS => SET RANGE=2002, SET COMMAND COMPLETED => S (L) COS/RL REG1stRY INITIATED o o o L L1 875 COS/RL L3 55 L2 (L) COS/RL

23 If we search on the generic cosmetic search term in the basic index, we get fewer answers => S (L) COS? REG1stRY INITIATED Substance data SEARCH and crossover from CAS REGISTRY in progress... Use DISPLAY HITSTR (or FHITSTR) to directly view retrieved structures. L L COS? L6 31 L5 (L) COS?

24 Answers from COS/RL search include all cosmetic applications => D SCAN L3 TI HIT L3 55 ANSWERS HCAPLUS COPYRIGHT 2002 ACS TI Methods of enhancing delivery of oil-soluble skin care actives using silicones IT , Vitamin E acetate , Retinol o o o , Titanium dioxide, biological studies , (-)-α-bisabolol o o o RL: COS (Cosmetic use); BIOL (Biological study); USES (Uses) (cosmetic emulsions containing silicone elastomers for enhancement of delivery of oil-soluble skin care actives) HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):2

25 Answers from COS/RL search include all cosmetic applications L3 55 ANSWERS HCAPLUS COPYRIGHT 2002 ACS TI IT Visualization of sunscreen agents on the skin by using effect pigments , Zinc oxide, biological studies , Eusolex T2000, biological studies o o o RL: BIOL (Biological study); USES (Uses) (visualization of on skin by using effect pigments) o o o

26 Answers from COS/RL search include all cosmetic applications L3 55 ANSWERS HCAPLUS COPYRIGHT 2002 ACS TI Transfer-resistant makeup removing compositions containing a silicone elastomer IT , Sorbitol, biological studies D, o o o , Titanium dioxide, biological studies RL: COS (Cosmetic use); BIOL (Biological study); USES (Uses) (transfer-resistant makeup removing compns. containing silicone elastomer)

27 New CAS Role Indicators make searching

28 In fact, one of our customers called the new Roles Rolls Royce

29 Acknowledgments Mark Prince, Ph.D. Ken Ostrum, Ph.D. (a.k.a. Dr. O )

30 If you d like more information, the Quick Reference Card for CAS Roles is available in the back of the room

PIOTR GOLKIEWICZ LIFE SCIENCES SOLUTIONS CONSULTANT CENTRAL-EASTERN EUROPE

PIOTR GOLKIEWICZ LIFE SCIENCES SOLUTIONS CONSULTANT CENTRAL-EASTERN EUROPE 1 SERVING THE LIFE SCIENCES SPACE ADDRESSING KEY CHALLENGES ACROSS THE R&D VALUE CHAIN Characterize targets & analyze disease