The Extensible Computational Chemistry Environment (Ecce) is a suite of distributed applications that are integrated as a comprehensive problem solving environment for computational chemistry. Ecce provides scientists with an easily used graphical user interface to the tasks of setting up complex molecular modeling calculations, distributed use of high performance computers, and scientific visu...

References l.html#ref-list-1 http://rsta.royalsocietypublishing.org/content/368/1914/1109.ful This article cites 28 articles, 2 of which can be accessed free This article is free to access Rapid response 1914/1109 http://rsta.royalsocietypublishing.org/letters/submit/roypta;368/ Respond to this article Subject collections (10 articles) computational chemistry • (4 articles) physical chemistry ...

Traditional medicinal chemistry paradigms, relying initially on ‘wet’ chemistry followed by screening and lead optimizations, are expensive and time consuming. On the other hand, initial in silico screening that guides the synthesis and screening of selected compounds has proven to be a better approach to accelerate drug discovery and reduce the cost of the discovery phase. The Special Focus is...