Web-based front end interfaces to scientific applications are important tools that allow researchers to utilize a broad range of software packages with just an Internet connection and a browser. One such interface, CHARMMing (CHARMM interface and graphics), allows researchers to take advantage of the functionality of the powerful and widely used molecular software package CHARMM. CHARMMing incorporates tasks such as molecular structure analysis, energy minimization,molecular dynamics and other techniques commonly used by computational life scientists. We are extending CHARMMing's capabilities to include virtual screening and docking protocols as well as virtual target screening, by which a potential drug candidate can be screened against a library of proteins for potentialoff-target hits. Such additions would allow researchers to utilize CHARMMing as a drug design platform in addition to its existing capabilities as a molecular simulation front-end.

Development of the CHARMM interface and graphics WEB portal as a platform for computer aided drug design

244th National Meeting (2012)

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