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

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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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Header DbId: aci
DbLabel: Applied Science & Technology Source
An: 155686049
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
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      – Type: doi
        Value: 10.1007/s10822-021-00436-z
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      – Code: eng
        Text: English
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        PageCount: 14
        StartPage: 117
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      – TitleFull: Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.
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              Text: Feb2022
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              Y: 2022
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