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Molecular Diversity and Representativity in Chemical Databases
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Hyperdimensional Data Analysis Using Parallel Coordinates
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inferred← citeshttps://doi.org/10.1002/0471433519.ch1openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470125939.ch2openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470567623.ch16openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527613083.ch1openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527613168.ch8openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527619368.ch18openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.199917285openalex-snapshot
ChemInform Abstract: Molecular Diversity and Representativity in Chemical Databases.
inferred← citeshttps://doi.org/10.1002/chin.200706210openalex-snapshot
Basic Overview of Chemoinformatics.
inferred← citeshttps://doi.org/10.1002/ddr.20404openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21148openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.200900047openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201100082openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200290002openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200330831openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.36openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/0-306-46883-2_11openalex-snapshot
Similarity versus docking in 3D virtual screening
inferred← citeshttps://doi.org/10.1007/978-3-031-37126-4_10openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-0348-7997-2_7openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-642-21827-9_41openalex-snapshot
Prediction of Drug Activity Using Molecular Fragments-Based Representation and RFE Support Vector Machine Algorithm
inferred← citeshttps://doi.org/10.1007/s00894-004-0215-8openalex-snapshot
Predicting anti-HIV activity of 2,3-diaryl-1,3-thiazolidin-4-ones: computational approach using reformed eccentric connectivity index
inferred← citeshttps://doi.org/10.1007/s10822-004-4076-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.12.001openalex-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.eswa.2024.123447openalex-snapshot
LUMIOS – Label using machine in organic samples – A software for dereplication, molecular docking, and combined machine and deep learning
inferred← citeshttps://doi.org/10.1016/j.molstruc.2007.02.012openalex-snapshot
A novel atom-pair hologram (APH) and its application in peptide QSARs
inferred← citeshttps://doi.org/10.1016/j.tox.2004.06.036openalex-snapshot
In silico tools to aid risk assessment of endocrine disrupting chemicals
inferred← citeshttps://doi.org/10.1016/s0079-6468(08)70056-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0165-7208(02)80014-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0167-5699(99)01478-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0169-7439(03)00059-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0731-7085(00)00437-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0731-7085(01)00427-7openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0731-7085(01)00677-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0958-1669(99)00059-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00068-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00089-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1093-3263(99)00026-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1359-6446(00)01616-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1367-5931(00)00089-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1367-5931(00)00091-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1367-5931(00)00219-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s1367-5931(99)80057-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00864openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01314openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.organomet.3c00432openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci010376bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci025599wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci049869hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci049971eopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci050087dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci060037oopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci200535yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci500480bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci700120vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci990064xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci990086jopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci990182kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci990435+openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/cr0004456openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/tx049652hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1023/b:modi.0000047503.82461.e8openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/nrd791openalex-snapshot
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inferred← citeshttps://doi.org/10.1109/infos.2014.7036702openalex-snapshot
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inferred← citeshttps://doi.org/10.1177/1087057104269570openalex-snapshot
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inferred← citeshttps://doi.org/10.1371/journal.pone.0001537openalex-snapshot
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inferred← citeshttps://doi.org/10.1385/1-59259-802-1:051openalex-snapshot
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inferred← citeshttps://doi.org/10.1504/ijitm.2002.001188openalex-snapshot
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inferred← citeshttps://doi.org/10.5555/2025816.2025857openalex-snapshot
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inferred← citeshttps://doi.org/10.70675/763f9808zf2fez469ezba2cz56622b867580openalex-snapshot
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