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Academic Journal

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

  • Authors : Ries B; Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093, Zürich, Switzerland.; Normak K

Subjects: Molecular Dynamics Simulation*; Entropy ; Ligands

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2022 Feb; Vol. 36 (2), pp. 117-130. Date of Electronic Publication: 2022 Jan 03.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium:

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