David Koes Merge branch 'master' of github.com:dkoes/Pharmit-Interactive-Exploration-of-Chemical-Space  about 8 years ago

Commit id: e176a87761f451ea4b2a61ed4e244e8e5a0db54c

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\section{Discussion}  Pharmit represents a significant advance over existing browser-based virtual screening servers. Among its virtues are its search speed, which is on the order of seconds; its high-resolution, smoothly animated visual interface; its customizability, including the opportunity to create custom compound libraries; and its expansive suite of search features, including an array of chemical constraints that allow the user to rapidly identify hits that are also promising drugs drug  candidates. It democratizes structure-based computer-aided drug discovery by offering free and open access to state-of-the-art software for exploring chemical space, making it ideal for research and education alike. Educators can deploy a high quality product to illustrate fundamental concepts in physical chemistry. Researchers can adapt the project to incorporate it into their existing drug discovery workflows. Pharmit anticipates the needs of the professional chemist by facilitating direct comparison between a search ligand and hits, permitting in-browser energy minimization, and enabling the user to rapidly launch new sessions using molecules found via a query. Pharmit enables the user to perform virtual screening in a manner that is fast and intuitive. %Pharmit serves as a natural extension of the researcher, providing a frustration-free enhancement of the mind of the chemist engaged in drug discovery. It is an intuitive, graphical representation of virtual screening.