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Charge Indexes. New Topological Descriptors

https://doi.org/10.1021/ci00019a008
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inferred← citeshttps://doi.org/10.2139/ssrn.4770184openalex-extracted
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inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527645121.ch3openalex-snapshot
Mold2Molecular Descriptors for QSAR
inferred← citeshttps://doi.org/10.1002/adic.200690087openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/ardp.201400200openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cem.2603openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.200600186openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.202000312openalex-snapshot
The Triazole Ring as a Privileged Scaffold for Putative Antifungals: Synthesis and Evaluation of a Series of New Analogues
inferred← citeshttps://doi.org/10.1002/ddr.20044openalex-snapshot
Statistical learning approach for predicting specific pharmacodynamic, pharmacokinetic, or toxicological properties of pharmaceutical agents
inferred← citeshttps://doi.org/10.1002/elps.200700136openalex-snapshot
Quantitative structure–mobility relationship study of a diverse set of organic acids using classification and regression trees and adaptive neuro‐fuzzy inference systems
inferred← citeshttps://doi.org/10.1002/jcc.21707openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jccs.200800159openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jccs.200800174openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jps.10314openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jps.20232openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jps.20985openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jps.21122openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/poc.378openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.19960150304openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200420062openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200610156openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200610165openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200630010openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200630073openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200710102openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200710104openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/3-540-33970-1_8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_136openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4757-3273-3_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-030-37228-6_14openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-13025-0_67openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-27737-5_136-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-41827-3_5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02490612openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02494113openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02505412openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02910645openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/bf02969524openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-010-9302-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-010-9540-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-012-0361-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00114-009-0536-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-004-0624-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00216-004-2762-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00706-011-0510-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00726-009-0287-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-003-0148-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-004-0228-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-005-0006-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-005-0089-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-007-0180-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-008-0293-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-010-0885-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-017-3444-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-018-3755-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-021-04906-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-005-9025-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-006-9094-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-008-9171-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-025-00648-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10910-006-9211-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10910-008-9389-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10910-019-01036-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10947-010-0128-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-005-9007-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-006-9044-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-008-9074-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-009-9179-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-011-9323-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-013-9441-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-015-9575-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-018-9879-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-021-10254-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11094-004-0003-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11167-005-0316-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11434-006-2138-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13738-020-02133-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s13762-017-1304-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/springerreference_60308openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/0021-9673(95)00401-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-374194-3.00010-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-443-18638-7.00022-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-1-68108-198-4.50008-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-1-898563-76-1.50012-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.aca.2004.07.026openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.aca.2008.10.026openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.addr.2015.03.014openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.apsusc.2020.148154openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.104620openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2005.02.038openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2006.05.081openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2006.10.067openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2007.02.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.01.060openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.03.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2012.11.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.09.085openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.11.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.11.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.11.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.03.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2024.105168openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2021.131456openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemosphere.2024.143781openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cherd.2016.10.014openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chroma.2004.07.112openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chroma.2025.466194openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.colsurfa.2024.133961openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comtox.2025.100341openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2007.10.053openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ecoenv.2020.110352openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2004.06.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.01.026openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.03.036openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.01.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.07.050openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.01.065openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116557openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejps.2004.03.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejps.2016.02.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejps.2017.03.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.eng.2019.02.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.etap.2014.11.025openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.fluid.2013.06.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.foodchem.2007.03.038openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijpharm.2004.03.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijpharm.2008.07.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijpharm.2019.05.065openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijpharm.2024.124722openalex-snapshot
Virtual screening of drug materials for pharmaceutical tablet manufacturability with reference to sticking
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2011.03.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jlumin.2008.02.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.03.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.10.004openalex-snapshot
Quantitative structure–pharmacokinetic relationships for drug clearance by using statistical learning methods
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.12.004openalex-snapshot
Scores of generalized base properties for quantitative sequence-activity modelings for E. coli promoters based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.01.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.08.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.11.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jtumed.2023.11.006openalex-snapshot
2,4-disubstituted 6-fluoroquinolines as potent antiplasmodial agents: QSAR, homology modeling, molecular docking and ADMET studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.02.041openalex-snapshot
A chemical structure based model for the determination of speed of sound in ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117595openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.019openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101583openalex-snapshot
Investigation of inhibitory activity of monoamine oxidase A with 4D-QSAR using Fukui indices identifier
inferred← citeshttps://doi.org/10.1016/j.saa.2008.02.007openalex-snapshot
Flow-injection chemiluminescence determination of chrysin and baicalein assisted by theoretical prediction of chemiluminescence behavior of chrysin and baicalein
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2020.136816openalex-snapshot
QSAR modeling for the ozonation of diverse organic compounds in water
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2023.166623openalex-snapshot
Improving predictions and understanding of primary and ultimate biodegradation rates with machine learning models
inferred← citeshttps://doi.org/10.1016/j.talanta.2006.10.048openalex-snapshot
Theoretical prediction of the photoinduced chemiluminescence of pesticides
inferred← citeshttps://doi.org/10.1016/j.talanta.2009.04.006openalex-snapshot
Theoretical prediction of the native fluorescence of pharmaceuticals
inferred← citeshttps://doi.org/10.1016/j.talanta.2009.05.017openalex-snapshot
Use of QSAR methods for predicting the chemiluminescent behaviour of organic compounds upon reaction with potassium permanganate in an acid medium
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.02.022openalex-snapshot
Application of molecular topology to the prediction of potency and selection of novel insecticides active against malaria vectors
inferred← citeshttps://doi.org/10.1016/j.tox.2022.153111openalex-snapshot
Skin sensitization quantitative QSAR models based on mechanistic structural alerts
inferred← citeshttps://doi.org/10.1016/j.toxicon.2007.06.015openalex-snapshot
Predictive toxinology: An initial foray using calculated molecular descriptors to describe toxicity using saxitoxins as a model
inferred← citeshttps://doi.org/10.1016/j.trac.2005.01.015openalex-snapshot
Molecular connectivity as a relevant new tool for predicting analytical behavior: A survey of chemiluminescence and chromatography
inferred← citeshttps://doi.org/10.1016/j.triboint.2025.110726openalex-snapshot
Application of quantitative structure tribo-ability relationship model in polyimide-induced alignment superlubricity system
inferred← citeshttps://doi.org/10.1016/s0021-9673(03)00004-9openalex-snapshot
Classification and regression tree analysis for molecular descriptor selection and retention prediction in chromatographic quantitative structure–retention relationship studies
inferred← citeshttps://doi.org/10.1016/s0097-8485(01)00111-5openalex-snapshot
Novel atom-type AI indices for QSPR studies of alcohols
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00365-1openalex-snapshot
Use of molecular topology in the selection of new cytostatic drugs
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00531-6openalex-snapshot
Valence topological charge-transfer indices for dipole moments
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00740-6openalex-snapshot
Application of molecular topology to the prediction of antifungal activity for a set of dication-substituted carbazoles, furans and benzimidazoles
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00366-7openalex-snapshot
On a topological interpretation of electronic and vibrational molecular energies
inferred← citeshttps://doi.org/10.1016/s0169-7439(02)00068-0openalex-snapshot
QSAR study of the calcium channel antagonist activity of some recently synthesized dihydropyridine derivatives. An application of genetic algorithm for variable selection in MLR and PLS methods
inferred← citeshttps://doi.org/10.1016/s0378-5173(02)00352-6openalex-snapshot
Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs
inferred← citeshttps://doi.org/10.1016/s0960-894x(03)00535-3openalex-snapshot
Topological virtual screening: A way to find new anticonvulsant drugs from chemical diversity
inferred← citeshttps://doi.org/10.1016/s0960-894x(97)00046-2openalex-snapshot
Molecular connectivity to find β-blockers with low toxicity
inferred← citeshttps://doi.org/10.1016/s0960-894x(98)00056-0openalex-snapshot
New bronchodilators selected by molecular topology
inferred← citeshttps://doi.org/10.1016/s0960-894x(98)00460-0openalex-snapshot
New antifungals selected by molecular topology
inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00103-6openalex-snapshot
General topological patterns of known drugs
inferred← citeshttps://doi.org/10.1016/s1570-0232(01)00596-7openalex-snapshot
Determination of the retention behavior of barbituric acid derivatives in reversed-phase high-performance liquid chromatography by using quantitative structure–retention relationships
inferred← citeshttps://doi.org/10.1016/s1873-9776(96)80014-9openalex-snapshot
New antibacterial drugs designed by molecular connectivity
inferred← citeshttps://doi.org/10.1021/acs.jafc.2c02377openalex-snapshot
Rational Design of Chitin Deacetylase Inhibitors for Sustainable Agricultural Use Based on Molecular Topology
inferred← citeshttps://doi.org/10.1021/acs.jafc.3c05258openalex-snapshot
Rational Design of a Potential New Nematicide Targeting Chitin Deacetylase
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01234openalex-snapshot
Multilabel Classification Models for the Prediction of Cross-Coupling Reaction Conditions
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00951openalex-snapshot
BrainPepPass: A Framework Based on Supervised Dimensionality Reduction for Predicting Blood-Brain Barrier-Penetrating Peptides
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c01822openalex-snapshot
Thermodynamics-Informed Machine Learning of Organic Electrode Material Solubility in Nonaqueous Electrolytes
inferred← citeshttps://doi.org/10.1021/acssuschemeng.4c02844openalex-snapshot
eutXG: A Machine-Learning Model to Understand and Predict the Melting Point of Novel X-Bonded Deep Eutectic Solvents
inferred← citeshttps://doi.org/10.1021/ci025661popenalex-snapshot
Genetic Algorithm Applied to the Selection of Factors in Principal Component-Artificial Neural Networks: Application to QSAR Study of Calcium Channel Antagonist Activity of 1,4-Dihydropyridines (Nifedipine Analogous)
inferred← citeshttps://doi.org/10.1021/ci034203topenalex-snapshot
Combinatorial QSAR of Ambergris Fragrance Compounds
inferred← citeshttps://doi.org/10.1021/ci0500536openalex-snapshot
Prediction of Cytochrome P450 3A4, 2D6, and 2C9 Inhibitors and Substrates by Using Support Vector Machines
inferred← citeshttps://doi.org/10.1021/ci500324fopenalex-snapshot
Molecular Topology Applied to the Discovery of 1-Benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2 H -pyrrole-5-one as a Non-Ligand-Binding-Pocket Antiandrogen
inferred← citeshttps://doi.org/10.1021/ci800038fopenalex-snapshot
Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics
inferred← citeshttps://doi.org/10.1021/ci9700384openalex-snapshot
Using Artificial Neural Networks To Classify the Activity of Capsaicin and Its Analogues
inferred← citeshttps://doi.org/10.1021/cr0004456openalex-snapshot
From Molecular Connectivity Indices to Semiempirical Connectivity Terms: Recent Trends in Graph Theoretical Descriptors
inferred← citeshttps://doi.org/10.1021/cr0780006openalex-snapshot
Some New Trends in Chemical Graph Theory
inferred← citeshttps://doi.org/10.1021/ie3016297openalex-snapshot
Quantitative Structure–Property Relationship Study to Predict Speed of Sound in Diverse Organic Solvents from Solvent Structural Information
inferred← citeshttps://doi.org/10.1021/ie801318yopenalex-snapshot
Investigation of the Relationships between Molecular Structure, Molecular Descriptors, and Physical Properties
inferred← citeshttps://doi.org/10.1023/a:1008117819201openalex-snapshot
Indices of differences of path lengths: Novel topological descriptors derived from electronic interferences in graphs
inferred← citeshttps://doi.org/10.1023/a:1011115824070openalex-snapshot
Optimization of a mathematical topological pattern for the prediction of antihistaminic activity
inferred← citeshttps://doi.org/10.1023/a:1012214227098openalex-snapshot
A new topological index to elucidate apolar hydrocarbons
inferred← citeshttps://doi.org/10.1023/a:1022541529827openalex-snapshot
MATRIX, a New Algorithm for Predicting Biological Activity of Organic Molecules Based on Multidimensional Analysis of Physicochemical Descriptors of Modern Pharmaceuticals: I. General Principles
inferred← citeshttps://doi.org/10.1023/b:modi.0000006839.52374.d7openalex-snapshot
Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study
inferred← citeshttps://doi.org/10.1023/b:modi.0000047487.23710.c6openalex-snapshot
Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans
inferred← citeshttps://doi.org/10.1039/a709255eopenalex-snapshot
Extended Wiener indices. A new set of descriptors for quantitative structure-property studies
inferred← citeshttps://doi.org/10.1039/b926047aopenalex-snapshot
Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions
inferred← citeshttps://doi.org/10.1039/c6ra15056jopenalex-snapshot
A GMDH-type neural network with multi-filter feature selection for the prediction of transition temperatures of bent-core liquid crystals
inferred← citeshttps://doi.org/10.1039/c9gc00621dopenalex-snapshot
Engineering faster transglycosidases and their acceptor specificity
inferred← citeshttps://doi.org/10.1055/a-0849-9377openalex-snapshot
Molecular Docking and 3D Qsar Studies of C000000956 as a Potent Inhibitor of Bace-1
inferred← citeshttps://doi.org/10.1063/1.3021400openalex-snapshot
A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space
inferred← citeshttps://doi.org/10.1080/02678292.2016.1155769openalex-snapshot
Prediction of clearing temperatures of bent-core liquid crystals using decision trees and multivariate adaptive regression splines
inferred← citeshttps://doi.org/10.1080/07391102.2014.969772openalex-snapshot
Stepwise development of structure–activity relationship of diverse PARP-1 inhibitors through comparative and validatedin silico modeling techniques and molecular dynamics simulation
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