The next speaker in the Edmond J. Safra Bioinformatics Program Distinguished speaker
series is Pierre Baldi, Ph.D., Chancellor's Professor, Director Institute for Genomics and
Bioinformatics, Department of Computer Science, University of California-Irvine.
Title: "From Bioinformatics to Chemoinformatics and Back: Challenges and Opportunities"
Time: Monday 1st March, at 11:00 (refreshment from 10:40)
Place: Shenkar (Physics) Building, Exact Sciences Faculty, Room 222
Abstract: The penetration of computational, artificial intelligence, and machine learning
methods in chemistry has been slower than in physics or biology. We argue that this is an
historical accident and that computers are on the verge of becoming a central tool of chemical
research, as they have done for other sciences. We illustrate some of the issues by looking at
small organic molecules and their reactions and look at similarities and differences between
bioinformatics and chemoinformatics. Small organic molecules with at most a few dozen
atoms play a fundamental role in chemistry, biology, and pharmacology. They can be used,
for instance, as combinatorial building blocks for chemical synthesis, as molecular probes for
perturbing and analyzing biological systems, and for the screening/design/discovery of new
drugs. As datasets of small molecules and reactions become increasingly available, it
becomes important to develop computational methods to efficiently store, search, classify,
and analyze small molecules and in particular to predict their physical, chemical, and
biological properties. We describe recently derived algorithms and results for efficiently
storing and searching small molecules, and for predicting their properties and reactivity, with
applications in bioinformatics and drug discovery.