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Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques
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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(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/(sici)1097-0134(1997)1+<215::aid-prot29>3.0.co;2-qopenalex-snapshot
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inferredcites →https://doi.org/10.1002/3527603743.ch9openalex-snapshot
WOMBAT: World of Molecular Bioactivity
inferredcites →https://doi.org/10.1002/chin.200642205openalex-snapshot
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inferredcites →https://doi.org/10.1002/pro.5560070905openalex-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/ange.201906602openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201906602openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.200829214openalex-snapshot
ChemInform Abstract: Novel Approach to Structure‐Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques.
inferred← citeshttps://doi.org/10.1002/jcc.21362openalex-snapshot
Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein
inferred← citeshttps://doi.org/10.1002/jcc.21565openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23690openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.26840openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.22402openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-012-0007-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.05.060openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2010.10.030openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cbi.2021.109513openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.138505openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.03.017openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tips.2008.12.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0065-3233(07)75004-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1876-1623(21)00003-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00572openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00150openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci100121copenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c1md00210dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c6ra11210bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1080/07391102.2020.1747544openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/10799893.2017.1414844openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bioinformatics/bty583openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/nar/gkae415openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/nar/gky473openalex-snapshot
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inferred← citeshttps://doi.org/10.1107/s2053273319011628openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/embc40787.2023.10339993openalex-snapshot
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inferred← citeshttps://doi.org/10.1155/2021/8853056openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-024-00857-6openalex-snapshot
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inferred← citeshttps://doi.org/10.2147/jrlcr.s46845openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/0109298673340184250120065924openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/156802610791111489openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1568026611313090006openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/9789815179934123010005openalex-snapshot
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inferred← citeshttps://doi.org/10.29333/iejme/18916openalex-snapshot
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inferred← citeshttps://doi.org/10.3109/14756366.2013.833196openalex-snapshot
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inferred← citeshttps://doi.org/10.3389/fphar.2016.00266openalex-snapshot
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