Towards Virtual Screening: Exploring the Potential (and Pitfalls) of Docking Software
نویسنده
چکیده
For my course project I chose to explore docking software and its application to virtual screening. While there are many good reviews in the literature on docking software (e.g. Schneider, 2002), I wanted to supplement this material with some firsthand experience. I was able to gain access to three commercial docking programs, and while the software is both sophisticated and complex, was able to make reasonable strides toward exploring the potential of the software. My experiments also uncovered some of the challenges in implementing this software in a larger virtual screening environment.
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