Alchemical free energy methods for drug discovery: progress and challenges. Journal Article uri icon



  • Improved rational drug design methods are needed to lower the cost and increase the success rate of drug discovery and development. Alchemical binding free energy calculations, one potential tool for rational design, have progressed rapidly over the past decade, but still fall short of providing robust tools for pharmaceutical engineering. Recent studies, especially on model receptor systems, have clarified many of the challenges that must be overcome for robust predictions of binding affinity to be useful in rational design. In this review, inspired by a recent joint academic/industry meeting organized by the authors, we discuss these challenges and suggest a number of promising approaches for overcoming them.

publication date

  • April 1, 2011

has restriction

  • green

Date in CU Experts

  • September 4, 2015 2:15 AM

Full Author List

  • Chodera JD; Mobley DL; Shirts MR; Dixon RW; Branson K; Pande VS

author count

  • 6

Other Profiles

Electronic International Standard Serial Number (EISSN)

  • 1879-033X

Additional Document Info

start page

  • 150

end page

  • 160


  • 21


  • 2