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QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena?

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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19990315)38:6<736::aid-anie736>3.0.co;2-ropenalex-snapshot
Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis
inferredcites →https://doi.org/10.1002/9783527612178openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.200200539openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.200390319openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.200602711openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.200705157openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20222openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20893openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.540070604openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.540110605openalex-snapshot
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inferredcites →https://doi.org/10.1007/978-3-662-03141-4_4openalex-snapshot
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inferredcites →https://doi.org/10.1007/s10822-007-9165-4openalex-snapshot
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inferredcites →https://doi.org/10.1016/0022-2836(76)90311-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bmcl.2007.02.034openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.chembiol.2003.09.002openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.drudis.2007.07.006openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jmgm.2008.01.002openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.molcata.2006.04.060openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1359-6446(02)02245-6openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1359-6446(05)03611-1openalex-snapshot
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inferredcites →https://doi.org/10.1021/bi0622827openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci000403iopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci0342472openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci700189sopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci7002494openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci700332kopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci800084xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/cr960370zopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct050289gopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm00034a001openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm048973nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm0608107openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm0680528openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp0205463openalex-snapshot
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inferredcites →https://doi.org/10.1038/343687a0openalex-snapshot
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inferredcites →https://doi.org/10.1038/nsb770openalex-snapshot
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inferredcites →https://doi.org/10.1039/b618225aopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c19660000152openalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.0709662105openalex-snapshot
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inferredcites →https://doi.org/10.1098/rsif.2008.0243.focusopenalex-snapshot
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inferredcites →https://doi.org/10.1107/s0108767391001071openalex-snapshot
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inferredcites →https://doi.org/10.1146/annurev.pharmtox.37.1.71openalex-snapshot
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inferredcites →https://doi.org/10.1201/9781420076592.ch12openalex-snapshot
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inferredcites →https://doi.org/10.2174/1389557043403675openalex-snapshot
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What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/0471266949.bmc143openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527645947.ch7openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cplu.202500399openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23004openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/128_2011_309openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/7653_2018_26openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-0716-0282-9_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-0716-3441-7_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4614-1247-2_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00726-014-1716-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-014-2321-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-017-3537-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-019-00221-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-023-10761-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s12539-016-0186-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40199-019-00243-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40203-020-0053-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40203-025-00526-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40203-026-00566-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s42452-019-1442-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s42452-020-2644-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s44371-026-00869-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-809450-1.00002-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-323-90891-7.00012-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-1-60805-865-5.50008-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.biochi.2015.03.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.biochi.2018.07.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2012.04.010openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comtox.2021.100176openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comtox.2021.100198openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comtox.2023.100289openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.037openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.imu.2023.101378openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jconrel.2020.04.050openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.09.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.05.010openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108746openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.04.025openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.127678openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128821openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.nimb.2017.06.022openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct100315gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1038/s42256-022-00581-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/s42256-023-00756-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c7ob01272aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0091730openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/01442350903495417openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/07391102.2020.1733090openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/14728222.2020.1712362openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/21691401.2021.1903021openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/cbdd.12376openalex-snapshot
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inferred← citeshttps://doi.org/10.18535/ijsrm/v6i9.c01openalex-snapshot
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inferred← citeshttps://doi.org/10.2147/dddt.s126344openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/13816128113199990601openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/156802610790232242openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1568026617666170130110827openalex-snapshot
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inferred← citeshttps://doi.org/10.25081/rrst.2020.12.6083openalex-snapshot
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inferred← citeshttps://doi.org/10.26717/bjstr.2018.09.001852openalex-snapshot
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inferred← citeshttps://doi.org/10.26717/bjstr.2018.11.002151openalex-snapshot
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inferred← citeshttps://doi.org/10.26717/bjstr.2019.22.003789openalex-snapshot
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inferred← citeshttps://doi.org/10.2741/e311openalex-snapshot
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inferred← citeshttps://doi.org/10.33736/jaspe.5133.2023openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/biom13020393openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/ijms232113568openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/ph16040530openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/pharmaceutics15010049openalex-snapshot
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inferred← citeshttps://doi.org/10.34297/ajbsr.2019.02.000562openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/979-8-3693-5598-5.ch001openalex-snapshot
Advanced Strategies in Quantitative Structure Activity Relationship (QSAR) Modeling
inferred← citeshttps://doi.org/10.5155/eurjchem.12.4.412-418.2135openalex-snapshot
Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies
inferred← citeshttps://doi.org/10.5530/ijper.54.3s.160openalex-snapshot
Anti-diarrheal Activity of Caffeine: A Modulatory Effect with Loperamide and through 6FH5 (PIK3CG) Protein Interaction Pathway
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