Chemoinformatics - Towards Making a Guide to The Chemical Reactions' Complex World

Chemical reactions are fundamental phenomena in nature. Much variety compounds have been generated by natural resources and synthesized artificially. Prediction of the reaction products from reactants and reaction condition is one of my research themes. This is one of the difficult problems in chemistry.Attempts to chart a course through the "universe of chemical reactions"Solving the chemical reaction prediction problem entails finding a solution from a huge number of possibilities of reactions that occur as a result of complicated interactions between several factors concerning structural and electronic properties of reactants, reagents, catalysts, and solvents, and conditions such as temperature, density, pressure, and reaction time. To find a solution, the space with broad diversity to be searched ought to be reduced. Hence, chemists must seek ways to reach the solution within an acceptable time by reducing the space in a rational way.Chemoinformatics is a new discipline that has a possibility to reduce the size of the search space by using chemical information as well as informatics technologies. Chemoinformatics is an interdisciplinary field that aims at solving chemical problems by applying informatics methods. We have been attempting to chart a course through the "universe of chemical reaction" by using the chemoinformatics approaches.

http://www.nii.ac.jp/staff/Satoh_Hiroko.shtml

CICC

The Chemical Informatics and Cyberinfrastructure Collaboratory (CICC) at Indiana University
Combining Grid Computing with
Chemical Informatics
An NIH-funded Project

The Chemical Informatics and Cyberinfrastructure Collaboratory (CICC) uses modern Grid technology to allow convenient integration of distributed chemistry tools, simulations, documents and databases among themselves and with similar biological resources. We utilize open web service infrastructure and develop innovative interfaces, applications and databases that will be fully integrated with data from the NIH Molecular Libraries Initiative and PubChem. Through an effective education program, new cheminformatics techniques that will significantly enhance research productivity and effectiveness will be introduced to academia, the pharmaceutical industry, and other research institutions. The CICC will make it possible for life scientists and chemists to easily integrate cheminformatics tools/databases and grid technology into their research and teaching.

http://www.chembiogrid.org/index.html

BCIRC

Welcome to BCIRC, a bioinformatics and chemical informatics research center, residing in the Shoichet Laboratory of the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF).

Mission: to use chemistry to interpret and inform biology, using both structure-based methods such as virtual screening and chemical structure methods using fingerprints, clustering, and molecular similarity metrics.

http://bcirc.docking.org/index.shtml