Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

Benjamin Ries, Karl Normak, R. Gregor Weiß, Salomé Rieder, Emília P. Barros, Candide Champion, Gerhard König, Sereina Riniker. Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. Journal of Computer-Aided Molecular Design, 36(2):117-130, 2022. [doi]

Abstract

Abstract is missing.