Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2

Eko A. Rifai, Marc van Dijk, Nico P. E. Vermeulen, Daan P. Geerke. Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2. Journal of Computer-Aided Molecular Design, 32(1):239-249, 2018. [doi]

Abstract

Abstract is missing.