View
216
Download
2
Category
Tags:
Preview:
Citation preview
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
Recommended