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The Contribution of Atom Accessibility to Site of Metabolism Models for Cytochromes P450
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19990130)20:2<217::aid-jcc4>3.0.co;2-aopenalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.201206207openalex-snapshot
Nitrogen Inversion Barriers Affect the N‐Oxidation of Tertiary Alkylamines by Cytochromes P450
inferredcites →https://doi.org/10.1002/cmdc.200800384openalex-snapshot
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inferredcites →https://doi.org/10.1002/cmdc.200900363openalex-snapshot
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inferredcites →https://doi.org/10.1002/cmdc.201200160openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.10272openalex-snapshot
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inferredcites →https://doi.org/10.1007/s00453-004-1098-xopenalex-snapshot
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inferredcites →https://doi.org/10.1007/s10822-007-9133-zopenalex-snapshot
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inferredcites →https://doi.org/10.1016/0022-2836(73)90011-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/0898-5529(88)90015-2openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.ejmech.2011.05.067openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci010315dopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
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ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
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RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
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inferredcites →https://doi.org/10.1021/j100881a503openalex-snapshot
van der Waals Volumes and Radii of Metals in Covalent Compounds
inferredcites →https://doi.org/10.1021/jm0613471openalex-snapshot
Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9
inferredcites →https://doi.org/10.1021/jm2006468openalex-snapshot
Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6
inferredcites →https://doi.org/10.1021/jp8111556openalex-snapshot
Consistent van der Waals Radii for the Whole Main Group
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SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
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Ligand-Based Site of Metabolism Prediction for Cytochrome P450 2D6
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inferredcites →https://doi.org/10.1039/9781849732093-00408openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1749327openalex-snapshot
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inferredcites →https://doi.org/10.1074/jbc.m112.424895openalex-snapshot
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inferredcites →https://doi.org/10.1074/jbc.m805999200openalex-snapshot
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inferredcites →https://doi.org/10.1080/10629360701306050openalex-snapshot
How can structural similarity analysis help in category formation?§
inferredcites →https://doi.org/10.1089/ars.2010.3109openalex-snapshot
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inferredcites →https://doi.org/10.1093/bioinformatics/btq584openalex-snapshot
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inferredcites →https://doi.org/10.1093/nar/gkg601openalex-snapshot
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inferredcites →https://doi.org/10.1109/tpami.2011.194openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527673261.ch11openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.201700097openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12346-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00005-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.addr.2015.04.020openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.06.017openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ccr.2020.213600openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.09.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1088/1752-7155/8/4/046001openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bioinformatics/btz037openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/ic3s57698.2023.10169442openalex-snapshot
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