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Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices)
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inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)65:6<1065::aid-qua5>3.0.co;2-topenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470027318.a1918openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470027318.a1918.pub2openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470027318.a1918.pub3openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/bit.10343openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cem.1283openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201000100openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201400072openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201900087openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.19950140106openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.560560707openalex-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/10.1007/978-3-030-55789-8_38openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-030-71051-4_51openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_6openalex-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/s10822-005-9010-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-006-9063-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-012-9609-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10910-023-01558-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11172-016-1310-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/springerreference_60308openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-012213810-2/50012-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.amc.2022.127709openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chroma.2003.12.071openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compchemeng.2010.07.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2003.10.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0009-2614(97)00447-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0098-1354(97)00257-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00098-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00144-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1570-7946(03)80007-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1570-7946(03)80017-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00610openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00398openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00751openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.5c02319openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch011openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci020346oopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci980209kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ie050330yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ie302516vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1071/ch12344openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/02772248.2014.961458openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/icisct47635.2019.9011985openalex-snapshot
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inferred← citeshttps://doi.org/10.1140/epjp/s13360-020-01033-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1145/3322645.3322683openalex-snapshot
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inferred← citeshttps://doi.org/10.1145/3386052.3386054openalex-snapshot
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inferred← citeshttps://doi.org/10.1155/2021/9411696openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/1758-2946-1-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13015-021-00197-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-020-00431-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-025-01074-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1246/bcsj.20150054openalex-snapshot
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inferred← citeshttps://doi.org/10.1248/yakushi.15-00230-2openalex-snapshot
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inferred← citeshttps://doi.org/10.12688/f1000research.12228.1openalex-snapshot
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inferred← citeshttps://doi.org/10.1371/journal.pone.0197142openalex-snapshot
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inferred← citeshttps://doi.org/10.1587/transinf.e94.d.1846openalex-snapshot
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inferred← citeshttps://doi.org/10.2751/jcac.13.1openalex-snapshot
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inferred← citeshttps://doi.org/10.2751/jcac.16.15openalex-snapshot
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inferred← citeshttps://doi.org/10.2989/16073606.2026.2643624openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/a13050124openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/ijqspr.2016010101openalex-snapshot
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inferred← citeshttps://doi.org/10.4018/ijqspr.2017070104openalex-snapshot
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inferred← citeshttps://doi.org/10.48550/arxiv.2004.06367openalex-snapshot
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inferred← citeshttps://doi.org/10.48550/arxiv.2004.08381openalex-snapshot
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inferred← citeshttps://doi.org/10.48550/arxiv.2009.09646openalex-snapshot
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inferred← citeshttps://doi.org/10.48550/arxiv.2010.09203openalex-snapshot
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inferred← citeshttps://doi.org/10.5936/csbj.201302004openalex-snapshot
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inferred← citeshttps://doi.org/10.6084/m9.figshare.12178002openalex-snapshot
Additional file 1 of CReM: chemically reasonable mutations framework for structure generation
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