Jeffery LooNLM Associate Fellow ’03 – ’05

chemical informatics for libraries

chemical informatics

information scienceand technology

chemistry+

in this presentation

chemical informatics manages and advances science

opportunities for information professionals

training and skill sets

library service models

managing and

advancing scientific developments

chemistry

life sciences

drug discovery

chemicaldata

time

fundamental domains in chemistry

chemical synthesis

structure elucidation

structure property and activity

41 000 000+ compounds

combinatorial chemistry computational chemistry

20

starting molecules

50 000final products

chemical informatics for chemistry

collection and storagedata acquisition and processing

representation and organization databases and data sources

retrievalstructure and reaction searchingsimilarity searching

analysiscalculations of:

physical data

chemical data

structure descriptors

data analysis methodologies

machine learning

statistics

data mining, etc.

chemistry in the life and health sciences

chemical biology

small molecule chemistry

high throughput screening

application of chemistry to study molecular events in biological systems

chemicals that can affect protein function and physiology very nicely

small molecule chemistry

study biological mechanisms and pathways

estimated 1030 – 10200 possible compounds

high throughput screening

robots to perform bioactivity experiments

informatics infrastructure

NIH Chemical Genomics Center

Molecular Libraries Screening Centers Network (MLSCN)

drug discovery

target identificationelucidate disease mechanism and elements

role for small molecules

lead optimizationoptimize chemical structure

lead findingtest chemicals on biological systems

organize data data collection, analysis, and management

data representation and communicationdatabase design and organization

compound classification and selection

analyze datadatabase searching

molecular similarity and diversity analysisstatistical models and descriptors in chemistry

structure-activity/property relationships

make predictionschemical structure and property prediction

prediction of in vivo compound characteristicsvirtual screening

facilitate experimental workcompound or library design and optimization

information theory applied to chemical problems

chemical informatics fordrug discovery

review

chemical informaticsinformation science and technology to solve chemical problems

generating more chemical data and needs:combinatorial chemistrycomputational chemistry

chemical biologysmall molecule chemistryhigh throughput screening

drug discovery

manage growth to increase chemical knowledge

opportunities for

library professionals

library partic

ipation in

data acquisition and sharing

information management

information use

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

challengesinformation storage and retrieval

integration of data and information between resources between disciplines smart instruments

openness

information management

information management solutions

education on integrated and open systems common standards open access

chemical markup language

information management solutions

facilitating lab informaticslibrary resource customization

information management solutions

integrated and customized search/retrieval metasearch resources linkages subject guides/portals

information management solutions

digital repositories DSpace SPECTRa WorldWideMolecularMatrix help faculty deposit content

challengesawareness of resourcesdata analysiscomputational chemistry

solutionspromote resources

promote software toolsspecialized/in-context user services

information use

trainingand

skill sets

MSc programs

IndianaUniversity

The University of Sheffield

The University ofManchester

University of Massachusetts

Lowell

chemistrycomputational chemistrymolecular modeling and simulationspectroscopy and crystallographycombinatorial chemistry

library and information sciencechemical information sources database design information searching and retrievalalgorithm design for chemical problemsdata analysis and statistics

computer science and informaticsprogramming cheminformatics applications chemical informatics techniquesbioinformaticsHCI and user interface designchemical information technology

research methodology

electivesbiology, biochemistry, etc.management of intellectual propertye-business and e-commercehealthcare informationelectronic publishing

dissertation topicsdatabasesmolecular modelingchemical publications and servicesinformation searching and retrievalcomputational chemistry

library service models

(bioinformatics)

Health Sciences Libraries

hired PhD scientist

3-pronged programconsultationeducation

resource development

Eskind Biomedical Library

12-week bioinformatics training class for librarians

strong outreach

Research Informatics Consult Service

chemistryLIS

computer science and informatics

data acquisition and sharinginformation management

information use

summary

www.jeffloo.com