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Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR
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inferred← citeshttps://doi.org/10.1002/0471266949.bmc267openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781118098141.ch5openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cem.70067openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.201250271openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.05.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.08.036openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.12.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci700180mopenalex-snapshot
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inferred← citeshttps://doi.org/10.1038/s41596-023-00942-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/b609116bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c3md00259dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bib/bbag548openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/database/bat044openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/icisct.2017.8188583openalex-snapshot
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inferred← citeshttps://doi.org/10.1142/9789813235533_0006openalex-snapshot
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inferred← citeshttps://doi.org/10.11606/t.75.2018.tde-16012018-091612openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/1752-153x-7-167openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-021-00564-6openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules26175291openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc.09.43openalex-snapshot
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