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Jeffery Loo NLM Associate Fellow ’03 – ’05 chemicalinformaticsforlibraries.

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Presentation on theme: "Jeffery Loo NLM Associate Fellow ’03 – ’05 chemicalinformaticsforlibraries."— Presentation transcript:

1 Jeffery Loo NLM Associate Fellow ’03 – ’05 chemicalinformaticsforlibraries


3 chemical informatics information science and technology chemistry +

4 in this presentation chemical informatics manages and advances science opportunities for information professionals training and skill sets library service models

5 managing and advancing scientific developments

6 chemistry life sciences drug discovery chemical data time

7 fundamental domains in chemistry chemical synthesis structure elucidation structure  property and activity 41 000 000+ compounds

8 combinatorial chemistrycomputational chemistry 20 starting molecules 50 000 final products

9 chemical informatics for chemistry collection and storage data acquisition and processing representation and organization databases and data sources retrieval structure and reaction searching similarity searching analysis calculations of:  physical data  chemical data  structure descriptors data analysis methodologies  machine learning  statistics  data mining, etc.

10 chemistry in the life and health sciences chemical biology small molecule chemistry high throughput screening

11 application of chemistry to study molecular events in biological systems

12 chemicals that can affect protein function and physiology very nicely small molecule chemistry study biological mechanisms and pathways estimated 10 30 – 10 200 possible compounds

13 high throughput screening robots to perform bioactivity experiments

14 informatics infrastructure NIH Chemical Genomics Center Molecular Libraries Screening Centers Network (MLSCN)


16 drug discovery target identification elucidate disease mechanism and elements  role for small molecules lead optimization optimize chemical structure lead finding test chemicals on biological systems

17 organize data data collection, analysis, and management data representation and communication database design and organization compound classification and selection analyze data database searching molecular similarity and diversity analysis statistical models and descriptors in chemistry structure-activity/property relationships make predictions chemical structure and property prediction prediction of in vivo compound characteristics virtual screening facilitate experimental work compound or library design and optimization information theory applied to chemical problems chemical informatics for drug discovery

18 review chemical informatics information science and technology to solve chemical problems generating more chemical data and needs: combinatorial chemistry computational chemistry chemical biology small molecule chemistry high throughput screening drug discovery manage growth to increase chemical knowledge

19 opportunities for library professionals

20 library participation in data acquisition and sharing information management information use

21 challenge data capture and sharing needs improvement solutions study data storage and sharing develop tools/methods facilitate data sharing:  education  personal websites  repositories  databanks: ChemBank, PubChem data acquisition and sharing

22 challenges information storage and retrieval integration of data and information  between resources  between disciplines  smart instruments openness information management

23 information management solutions education on integrated and open systems common standards open access chemical markup language

24 information management solutions facilitating lab informatics library resource customization

25 information management solutions integrated and customized search/retrieval metasearch resources linkages subject guides/portals

26 information management solutions digital repositories DSpace  SPECTRa  WorldWideMolecularMatrix help faculty deposit content

27 challenges awareness of resources data analysis computational chemistry solutions promote resources promote software tools specialized/in-context user services information use

28 training and skill sets

29 MSc programs Indiana University The University of Sheffield The University of Manchester University of Massachusetts Lowell

30 chemistry computational chemistry molecular modeling and simulation spectroscopy and crystallography combinatorial chemistry library and information science chemical information sources database design information searching and retrieval algorithm design for chemical problems data analysis and statistics computer science and informatics programming cheminformatics applications chemical informatics techniques bioinformatics HCI and user interface design chemical information technology research methodology electives biology, biochemistry, etc. management of intellectual property e-business and e-commerce healthcare information electronic publishing dissertation topics databases molecular modeling chemical publications and services information searching and retrieval computational chemistry

31 library service models (bioinformatics)

32 Health Sciences Libraries hired PhD scientist 3-pronged program consultation education resource development

33 Eskind Biomedical Library 12-week bioinformatics training class for librarians strong outreach Research Informatics Consult Service

34 chemistry LIS computer science and informatics data acquisition and sharing information management information use summary


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