ZINC -- which, in the free software tradition of recursive acronyms, stands for ZINC Is Not Commercial -- is a free database of compounds for "virtual screening." That is, ZINC provides 3D models of chemical compounds in a standard "docking" format used in chemistry and biochemistry software, allowing researchers to assemble and test new chemical compositions on their computers.This is really great. When I was doing my Ph.D, I mucked around with molecular structures for docking and matching purposes, and I had accces only to structures that our collaborators at Pfizer provided us. Having such a large database to play with will really help geometry folks who do molecular modelling, not to mention all the medical researchers who probably already use this.
Monday, February 21, 2005
A great new resource for molecular modelling
Posted by Suresh Venkatasubramanian at 2/21/2005 03:34:00 PM