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Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/med.10041openalex-snapshot
Selection criteria for drug‐like compounds
inferredcites →https://doi.org/10.1007/bf00124364openalex-snapshot
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices
inferredcites →https://doi.org/10.1021/ci00008a012openalex-snapshot
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Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
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Improving the Odds in Discriminating “Drug-like” from “Non Drug-like” Compounds
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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Is There a Difference between Leads and Drugs? A Historical Perspective
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inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
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inferred← citeshttps://doi.org/10.1002/9780470721551.ch1openalex-snapshot
Introduction to Fragment‐Based Drug Discovery
inferred← citeshttps://doi.org/10.1002/9781118681121.ch4openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781119282594.ch8openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527619368.ch16openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527619368.ch18openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527621286.ch17openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch6openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/asia.201800803openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.200425235openalex-snapshot
Drug‐Like Annotation and Duplicate Analysis of a 23‐Supplier Chemical Database Totalling 2.7 Million Compounds.
inferred← citeshttps://doi.org/10.1002/cmdc.200500102openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.200700139openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201200103openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200420056openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200510120openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200520136openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/128_2011_181openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-0716-3441-7_17openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4020-6466-1_12openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_11openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-62703-592-7_15openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-19615-7_16openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-08-099420-8.00004-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.apar.2019.12.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.armc.2017.07.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2006.03.021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.02.049openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.08.092openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.08.116openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.04.110openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.11.133openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.11.041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.01.027openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cdc.2020.100341openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2006.03.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2018.03.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ddtec.2004.11.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.11.010openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2006.05.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2006.10.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2008.10.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2018.10.016openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.06.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.09.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0079-6468(05)44401-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00811openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00520openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00129openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/cb100420ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci050352vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jm048972vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1038/nature03193openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c2md00302copenalex-snapshot
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inferred← citeshttps://doi.org/10.1093/bioinformatics/bti055openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/nar/gkl065openalex-snapshot
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inferred← citeshttps://doi.org/10.1093/nar/gkn307openalex-snapshot
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inferred← citeshttps://doi.org/10.1104/pp.105.062687openalex-snapshot
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inferred← citeshttps://doi.org/10.1107/s090904950705666xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1109/icbbe.2007.97openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/cbdd.12744openalex-snapshot
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inferred← citeshttps://doi.org/10.1124/pr.58.2.4openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-026-01185-7openalex-snapshot
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inferred← citeshttps://doi.org/10.18632/oncotarget.20665openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc-2018-0400openalex-snapshot
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