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

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Bibliographic Details
Title: Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.
Authors: Ries, Benjamin1, Normak, Karl1, Weiß, R. Gregor1, Rieder, Salomé1, Barros, Emília P.1, Champion, Candide1, König, Gerhard1, Riniker, Sereina1, sriniker@ethz.ch
Source: Journal of Computer-Aided Molecular Design; Feb2022, Vol. 36 Issue 2, p117-130, 14p
Database: Applied Science & Technology Source
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Description
ISSN:0920654X
DOI:10.1007/s10822-021-00436-z