Lead optimization mapper: automating free energy calculations for lead optimization

Shuai Liu, Yujie Wu, Teng Lin, Robert Abel, Jonathan P. Redmann, Christopher M. Summa, Vivian R. Jaber, Nathan M. Lim, David L. Mobley. Lead optimization mapper: automating free energy calculations for lead optimization. Journal of Computer-Aided Molecular Design, 27(9):755-770, 2013. [doi]

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