DockingServer: GUI-based molecular docking on the web using Chemaxon tools

Product KNIME Product groups IT platform toolkit, Workflow tools

The Web may be the most effective information-delivery platform ever created. Fortunately, there are numerous chemical information resources for chemical names, structures and properties that are available on the Web. PubChem of the National Institutes of Healths Molecular Libraries Roadmap initiative (http://pubchem.ncbi.nlm.nih.gov/) is one of them. However, would one of them be useful to our search? We need to ask ourselves if we really want to perform individual searches. What if we were looking for data on several molecules? Nothing would prevent us from doing this in theory, but in practice, this would be too much work. What we’d really like is to submit a structure query to a single service that will query all of these free databases for us. We investigated whether such a system can be built with JChem Extensions we developed on KNIME, Konstanz Information Miner.

Download