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FIRST PRINCIPLES IN BINDING KINETICS: PREDICTING STRUCTURE-KINETICS
June 6, 2012 (6:00-8:00 pm)
Royal Sonesta Hotel Boston, Cambridge, MA
David Swinney, Ph.D., CEO, Institute for Rare and Neglected Diseases Drug
Xavier Barril, Ph.D., ICREA Research Professor, Physical Chemistry
Department, University of Barcelona
This dinner course will address the questions on "why should I care about
kinetics?" and "how can I understand and predict
Structure-Kinetics relationships?" We will first review the role of binding
kinetics in drug action and then focus on the
particular case of protein-ligand non-covalent complexes, reviewing what is
known so far about the structural
determinants of binding kinetics. This course will help you with a better
understanding and increased awareness
of current state of the chemistry and pharmacology of binding kinetics.
PUBCHEM MINING - FROM SMALL MOLECULE TO STRUCTURES AND BIOACTIVITY
June 7, 2012 (6:30-8:30 pm)
Roayl Sonesta Hotel Boston, Cambridge, MA
Jun (Luke) Huan, Ph.D., Associate Professor, Electrical Engineering and
Computer Science Department, University
A number of universities recently started drug discovery centers. Among the
list include Duke, University of North Carolina,
Emory, Vanderbilt, Broad Institute, John Hopkins and many others. NIH has
maintained its intramural drug discovery programs
for a number of years. Recently NIH has started ambitious extramural funding
programs to support academic-based drug
discovery programs (with an estimated funding of ~$600M). With these new
initiatives, huge volumes of data have been
collected in an open and collaborative environment and such data are shared
with the public free of charge.
In this dinner course, the presenter will review the knowledge discovery and
management needs in the drug discovery process.
One part of the talk will focus on an introduction to PubChem, a public
repository for small molecule structures and bioactivity
data, where several components facilitating data mining of biological assays
test results, including data organization, search
of chemicals and analysis for assay development will be covered. On the
second part, latest computing and modeling
methodology development, primarily those from data mining and machine
learning will be overviewed.
The primary targeted audience of the tutorial is cheminformatics researchers
and practitioners who are interested in
developing or applying advanced computing techniques to support knowledge
discovery in drug discovery and drug
development programs. It may also help drug development and drug post-market
safety monitoring. General knowledge
of cheminformatics and statistics is assumed.
Download a PDF brochure at
The above dinner short courses are part of CHI's Structure-Based Drug Design
conference being held on June 6-8, 2012.
Delegates may register for the conference and/or short course(s).
Early registration discounts end on March 9. Register at
or call 781-972-5400.
To inquire about sponsoring and/or exhibiting, contact Jon Stroup at
781-972-5483, <mailto:jstroup from healthtech.com> jstroup from healthtech.com
Please contact me with any questions.
Cambridge Healthtech Institute
250 First Avenue, Suite 300
Needham, MA 02494
<mailto:jprudhomme from healthtech.com> jprudhomme from healthtech.com