Elizabeth Wilson, Open Source For Virtual Screening, Chemical & Engineering News, February 14, 2005. Excerpt: 'Call it the Linux of molecular databases. Chemists have unveiled a new online collection of 2.7 million commercially available compounds, already prepared for use in docking programs--and it's free. ZINC, which stands for ZINC Is Not Commercial, provides a much-needed resource for scientists in search of drug discovery leads, say its creators, associate professor Brian K. Shoichet and assistant adjunct professor John J. Irwin of the pharmaceutical chemistry department at the University of California, San Francisco....Free compound databases are beginning to crop up, however, such as Ligand.Info, ChemBank, and PubChem. But the compounds in many of these still aren't presented in a way that's easy to use in docking programs, and the databases require a lot of updating and maintenance, Shoichet says. Funded by NIH, and with the agreement of chemical companies like Sigma-Aldrich and Pharmeks, ZINC can be used with numerous docking programs. Shoichet and Irwin have produced three-dimensional structures from two-dimensional information, weeded out insoluble forms, and calculated properties such as protonation states and number of rotatable bonds.'
Posted by
Peter Suber at 2/14/2005 08:45:00 AM.
The open access movement:
Putting peer-reviewed scientific and scholarly literature
on the internet. Making it available free of charge and
free of most copyright and licensing restrictions.
Removing the barriers to serious research.
