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Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/1521-3773(20020802)41:15<2644::aid-anie2644>3.0.co;2-oopenalex-snapshot
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Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation
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The conformational musings of a medicinal chemist
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Novel Method for the Evaluation of 3D Conformation Generators
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What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1016/j.bmc.2021.116464openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02706openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc-2018-0400openalex-snapshot
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