Transcript slides - Jeffery Loo

chemical
informatics
for
Jeffery Loo
NLM Associate Fellow ’03 – ’05
libraries
chemical informatics
information science
and 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
chemical
data
drug discovery
time
fundamental domains in chemistry
chemical synthesis
structure elucidation
structure  property and activity
41 000 000+ compounds
combinatorial chemistry
20
starting
molecules
50 000
final products
computational chemistry
chemical informatics for chemistry
retrieval
collection and storage
structure and reaction searching
similarity searching
data acquisition and processing
representation and organization
databases and data sources
analysis
calculations 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
small molecule chemistry
chemicals that can affect
protein function and physiology
very nicely
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 identification
elucidate disease mechanism and elements
 role for small molecules
lead finding
test chemicals on biological systems
lead optimization
optimize chemical structure
chemical informatics for
drug discovery
organize data
data collection, analysis, and management
data representation and communication
database design and organization
compound classification and selection
analyze data
make predictions
database searching
molecular similarity and diversity analysis
statistical models and descriptors in chemistry
structure-activity/property relationships
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
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
opportunities
for
library professionals
data acquisition and sharing
information management
information use
data acquisition and sharing
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
information management
challenges
information storage and retrieval
integration of data and information
 between resources
 between disciplines
 smart instruments
openness
information management solutions
education on
integrated and open systems
common standards
open access
chemical markup language
information management solutions
facilitating lab informatics
library 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
information use
challenges
awareness of resources
data analysis
computational chemistry
solutions
promote resources
promote software tools
specialized/in-context user services
training
and
skill sets
MSc programs
Indiana
University
The University of
Sheffield
The University of
Manchester
University of
Massachusetts
Lowell
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
library service models
(bioinformatics)
Health Sciences Libraries
hired PhD scientist
3-pronged program
consultation
education
resource development
Eskind Biomedical Library
12-week bioinformatics training class for librarians
strong outreach
Research Informatics Consult Service
summary
data acquisition and sharing
information management
information use
chemistry
LIS
computer science and informatics
www.jeffloo.com