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Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates
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inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1016/j.ejmech.2006.03.003openalex-snapshot
Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs
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inferred← citeshttps://doi.org/10.1002/9780470048672.wecb098openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470439265.ch3openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470921920.edm139openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781119896869.ch5openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527623860.ch16openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527673261.ch02openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cbic.202300577openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.201000358openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ddr.20402openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jmr.2537openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.200900040openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.200900086openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201100069openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1366openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-011-1105-5openalex-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.compbiomed.2010.09.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.eng.2025.07.029openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jtbi.2014.04.021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.teac.2021.e00118openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ymben.2017.09.016openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci900011gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci900074topenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci900299aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1038/nrd4581openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c1md00087jopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c8ra06311gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1080/03602530903118729openalex-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/nar/gkac313openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/toxsci/kfac019openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01137.xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1124/dmd.108.023507openalex-snapshot
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inferred← citeshttps://doi.org/10.1124/dmd.110.032946openalex-snapshot
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inferred← citeshttps://doi.org/10.1517/17425255.2010.489550openalex-snapshot
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inferred← citeshttps://doi.org/10.1517/17425255.4.5.513openalex-snapshot
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inferred← citeshttps://doi.org/10.18097/pbmc20105601090openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/138955712800493807openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1568026619666190123160406openalex-snapshot
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inferred← citeshttps://doi.org/10.25439/rmt.27581778openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc.12.150openalex-snapshot
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