Cheminformatics in Natural Product‐based Drug Discovery

This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product‐based drug discovery. Following an overview of data resources of chemical, biological and structural information on natural products, we discuss, among other aspects, in silico met...

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Published inMolecular informatics Vol. 39; no. 12; pp. e2000171 - n/a
Main Authors Chen, Ya, Kirchmair, Johannes
Format Journal Article
LanguageEnglish
Published Germany Wiley Subscription Services, Inc 01.12.2020
John Wiley and Sons Inc
Subjects
Biocompatibility
Biological Assay
Biological Products - analysis
Biological Products - chemistry
Cheminformatics
Computer Simulation
Drug Discovery
Humans
in silico methods
Informatics
Learning algorithms
Machine learning
Macromolecular Substances - chemistry
Natural products
Predictions
Product safety
Review
Reviews
Toxicity
databases
natural products
drug discovery
in silico methods
cheminformatics
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Abstract This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product‐based drug discovery. Following an overview of data resources of chemical, biological and structural information on natural products, we discuss, among other aspects, in silico methods for (i) data curation and natural products dereplication, (ii) analysis, visualization, navigation and comparison of the chemical space, (iii) quantification of natural product‐likeness, (iv) prediction of the bioactivities (virtual screening, target prediction), ADME and safety profiles (toxicity) of natural products, (v) natural products‐inspired de novo design and (vi) prediction of natural products prone to cause interference with biological assays. Among the many methods discussed are rule‐based, similarity‐based, shape‐based, pharmacophore‐based and network‐based approaches, docking and machine learning methods.
AbstractList This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product‐based drug discovery. Following an overview of data resources of chemical, biological and structural information on natural products, we discuss, among other aspects, in silico methods for (i) data curation and natural products dereplication, (ii) analysis, visualization, navigation and comparison of the chemical space, (iii) quantification of natural product‐likeness, (iv) prediction of the bioactivities (virtual screening, target prediction), ADME and safety profiles (toxicity) of natural products, (v) natural products‐inspired de novo design and (vi) prediction of natural products prone to cause interference with biological assays. Among the many methods discussed are rule‐based, similarity‐based, shape‐based, pharmacophore‐based and network‐based approaches, docking and machine learning methods.
This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product-based drug discovery. Following an overview of data resources of chemical, biological and structural information on natural products, we discuss, among other aspects, in silico methods for (i) data curation and natural products dereplication, (ii) analysis, visualization, navigation and comparison of the chemical space, (iii) quantification of natural product-likeness, (iv) prediction of the bioactivities (virtual screening, target prediction), ADME and safety profiles (toxicity) of natural products, (v) natural products-inspired de novo design and (vi) prediction of natural products prone to cause interference with biological assays. Among the many methods discussed are rule-based, similarity-based, shape-based, pharmacophore-based and network-based approaches, docking and machine learning methods.This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product-based drug discovery. Following an overview of data resources of chemical, biological and structural information on natural products, we discuss, among other aspects, in silico methods for (i) data curation and natural products dereplication, (ii) analysis, visualization, navigation and comparison of the chemical space, (iii) quantification of natural product-likeness, (iv) prediction of the bioactivities (virtual screening, target prediction), ADME and safety profiles (toxicity) of natural products, (v) natural products-inspired de novo design and (vi) prediction of natural products prone to cause interference with biological assays. Among the many methods discussed are rule-based, similarity-based, shape-based, pharmacophore-based and network-based approaches, docking and machine learning methods.
Author Chen, Ya
Kirchmair, Johannes
AuthorAffiliation 2 Department of Pharmaceutical Chemistry Faculty of Life Sciences University of Vienna 1090 Vienna Austria
1 Center for Bioinformatics (ZBH) Department of Computer Science Faculty of Mathematics Informatics and Natural Sciences Universität Hamburg 20146 Hamburg Germany
AuthorAffiliation_xml – name: 1 Center for Bioinformatics (ZBH) Department of Computer Science Faculty of Mathematics Informatics and Natural Sciences Universität Hamburg 20146 Hamburg Germany
– name: 2 Department of Pharmaceutical Chemistry Faculty of Life Sciences University of Vienna 1090 Vienna Austria
Author_xml – sequence: 1
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  surname: Kirchmair
  fullname: Kirchmair, Johannes
  email: johannes.kirchmair@univie.ac.at
  organization: University of Vienna
BackLink https://www.ncbi.nlm.nih.gov/pubmed/32725781$$D View this record in MEDLINE/PubMed
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Cites_doi 10.1039/9781847559890-00028
10.1021/acs.jcim.0c00025
10.1093/bib/bby002
10.1021/np070002y
10.1016/j.drudis.2019.10.014
10.3389/fphar.2017.00747
10.1039/b715668p
10.1002/(SICI)1521-3757(19990301)111:5<688::AID-ANGE688>3.0.CO;2-K
10.1093/nar/gky965
10.1073/pnas.1320001111
10.1186/s13321-019-0378-z
10.1038/nrd4510
10.1038/nchembio.180
10.1016/S1359-6446(97)01163-X
10.1007/s11030-017-9781-4
10.1021/acschembio.7b00903
10.1021/acs.jcim.6b00613
10.1021/jm050362n
10.1002/(SICI)1521-3773(19990301)38:5<643::AID-ANIE643>3.0.CO;2-G
10.1021/acs.jcim.8b00302
10.2174/187231307779814066
10.1016/j.bpj.2018.02.038
10.3389/fchem.2018.00030
10.1038/nbt1284
10.1186/1471-2105-13-106
10.1021/jm010533y
10.1021/acs.jcim.7b00505
10.1021/acs.jcim.8b00677
10.1038/nature08506
10.1016/j.bmc.2011.09.039
10.1002/anie.201601941
10.1038/nchem.2479
10.1021/ci049885e
10.1021/acs.jcim.9b00376
10.1007/s10822-019-00203-1
10.1021/acs.jnatprod.8b01022
10.1021/acs.jcim.0c00161
10.1039/C8SC02634C
10.1038/s42004-018-0068-1
10.1038/nrd4581
10.1021/ci025584y
10.3389/fphar.2017.00180
10.1002/cmdc.201900097
10.1080/17460441.2017.1280024
10.1038/nchem.1549
10.1186/1758-2946-4-31
10.1021/acs.jmedchem.5b01009
10.1021/acs.jcim.8b00125
10.1038/s41557-019-0411-x
10.1371/journal.pcbi.1002380
10.1016/j.ymeth.2014.09.006
10.1002/minf.202000057
10.1002/anie.200703073
10.1021/acsomega.8b01379
10.3390/biom9020043
10.3389/fphar.2017.00356
10.1021/ml300105s
10.1039/c3np70052f
10.1016/j.bmcl.2015.07.014
10.1186/s13321-016-0176-9
10.3390/md12031220
10.1016/j.drudis.2012.04.001
10.1186/s13321-020-00424-9
10.1021/acs.jcim.9b00826
10.1073/pnas.1012741107
10.1016/j.bmc.2010.01.010
10.1021/acscentsci.9b00806
10.1021/ja0455547
10.1093/bib/bbx125
10.1371/journal.pone.0062839
10.1073/pnas.0503647102
10.3390/ijms21103585
10.1055/s-0034-1396322
10.1002/anie.201007004
10.1002/anie.201605707
10.1021/ci700286x
10.3389/fchem.2018.00242
10.1093/nar/gku293
10.3390/md16070236
10.1021/acs.jcim.9b00489
10.1093/nar/gku886
10.1021/jm901137j
10.1007/s11101-012-9256-2
10.1021/acs.jcim.5b00559
10.1021/acs.jcim.8b00619
10.1039/C6CC09693J
10.1021/jm901440f
10.1002/anie.201706376
10.4155/fmc.10.292
10.1038/nature11159
10.1055/s-0028-1088397
10.1021/jm300288g
10.1021/jm0603365
10.4155/fmc-2017-0124
10.1055/s-0042-101763
10.1038/nrd1657
10.1039/c1sc00152c
10.1002/cmdc.200900469
10.1021/acs.jcim.8b00832
10.1186/1471-2105-15-234
10.1021/acs.jcim.7b00216
10.1186/s13321-017-0213-3
10.1021/ci1002087
10.2174/1389201020666190328115411
10.1002/anie.201604336
10.1002/anie.201504241
10.1016/j.biotechadv.2015.08.001
10.1186/s13321-016-0137-3
10.1039/C7OB02193C
10.1002/qsar.200810162
10.1021/acs.jcim.7b00341
10.1002/cmdc.202000017
10.1021/cc0000388
10.1021/jacs.9b13786
10.2174/138161212799436359
10.1186/s13321-020-0410-3
10.1039/c2md00238h
10.1093/bib/bbz026
10.1002/minf.202000017
10.1021/acs.jcim.0c00293
10.1021/acs.jmedchem.5b01105
10.1371/journal.pone.0120942
10.1186/s13321-018-0311-x
10.1021/acs.jcim.8b00704
10.1002/anie.201308743
10.1351/pac200577010007
10.1021/acs.jcim.7b00565
10.1002/anie.201411511
10.1021/np400817j
10.1002/minf.202000050
10.1038/nchembio.188
10.1038/nchem.2095
10.1371/journal.pone.0015939
10.1039/C4NP00134F
10.1021/ci0200467
10.1093/nar/gkt1031
10.1093/bib/bbv042
10.1021/jm9602928
10.1039/C9NP00007K
10.1021/acs.jnatprod.9b01285
10.1007/978-3-030-00545-0_9
10.1021/acs.jcim.5b00116
10.1016/j.bmc.2011.09.056
10.1017/S0033583515000190
10.3390/metabo7030034
10.1021/acs.jmedchem.8b00494
10.1039/C7NP00014F
10.1021/ci500405g
10.2533/chimia.2007.355
10.3390/molecules24213942
10.1021/jm300542e
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Issue 12
Keywords databases
natural products
drug discovery
in silico methods
cheminformatics
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References 2012; 486
2010; 107
2015; 71
2010; 18
2019; 11
2019; 14
2020; 15
2007; 70
2012; 18
2020; 12
2012; 17
2013; 8
2012; 13
2013; 5
2018; 6
2018; 9
2018; 3
2019; 20
2015; 81
2018; 1
2005; 102
2019; 21
2019; 24
2008; 25
2014; 15
2007; 61
2010; 3
2007; 1
2010; 5
2005; 77
2014; 12
2003; 43
2019; 9
2015; 58
2019; 4
2011; 2
2019; 5
2019; 33
2020; 142
2015; 55
2019; 36
2015; 54
2020; 39
2016; 17
2011; 3
2011; 6
2014; 43
2014; 42
2017; 53
2009; 75
2006; 49
2017; 57
2005; 127
2019; 47
2018; 114
2017; 56
2009; 462
2008; 47
2008; 48
2005; 4
2020; 25
1998; 3
2020; 21
2018; 10
2016; 8
2018; 16
2018; 13
2017; 7
2017; 8
2010; 53
1996; 39
2020; 60
1999 1999; 38 111
2015; 33
2019; 59
2015; 32
2008; 9
2011; 12
2011; 19
2012; 55
2017; 9
2015; 48
2013; 12
2002; 45
2017; 34
2016; 82
2008; 66
2014; 6
2007; 25
2019; 110
2014; 53
2015; 14
2020; 83
2017; 21
2015; 10
2009
2007; 50
2018; 61
2014; 111
2016; 59
2005; 45
2009; 28
2016; 55
2015; 25
2019; 82
2012; 3
2017; 15
2020
2011; 51
2013; 30
2017; 12
2011; 50
2019
2018
2001; 3
2016
2009; 5
2012; 4
2014; 77
2018; 58
2012; 8
e_1_2_15_108_1
e_1_2_15_104_1
e_1_2_15_127_1
Maaten L. (e_1_2_15_92_1) 2008; 9
e_1_2_15_169_1
Zaid H. (e_1_2_15_105_1) 2010; 3
e_1_2_15_172_1
e_1_2_15_42_1
e_1_2_15_88_1
e_1_2_15_69_1
e_1_2_15_3_1
e_1_2_15_134_1
e_1_2_15_157_1
e_1_2_15_80_1
e_1_2_15_27_1
e_1_2_15_61_1
e_1_2_15_111_1
e_1_2_15_130_1
e_1_2_15_153_1
e_1_2_15_23_1
e_1_2_15_65_1
e_1_2_15_7_1
e_1_2_15_116_1
e_1_2_15_139_1
e_1_2_15_158_1
Ertl P. (e_1_2_15_58_1) 2008; 66
e_1_2_15_161_1
e_1_2_15_77_1
e_1_2_15_165_1
e_1_2_15_100_1
e_1_2_15_123_1
e_1_2_15_146_1
e_1_2_15_39_1
e_1_2_15_16_1
e_1_2_15_50_1
e_1_2_15_142_1
e_1_2_15_35_1
e_1_2_15_73_1
e_1_2_15_12_1
e_1_2_15_54_1
e_1_2_15_96_1
Shin H. K. (e_1_2_15_173_1) 2016
e_1_2_15_128_1
e_1_2_15_147_1
e_1_2_15_20_1
e_1_2_15_43_1
e_1_2_15_66_1
e_1_2_15_89_1
McInnes L. (e_1_2_15_93_1) 2018
e_1_2_15_28_1
e_1_2_15_81_1
Saldívar-González F. I. (e_1_2_15_84_1) 2019; 4
e_1_2_15_112_1
e_1_2_15_2_1
e_1_2_15_135_1
e_1_2_15_154_1
e_1_2_15_24_1
e_1_2_15_47_1
e_1_2_15_62_1
e_1_2_15_85_1
e_1_2_15_131_1
e_1_2_15_150_1
e_1_2_15_6_1
Pedregosa F. (e_1_2_15_29_1) 2011; 12
e_1_2_15_117_1
e_1_2_15_136_1
e_1_2_15_159_1
e_1_2_15_32_1
e_1_2_15_55_1
e_1_2_15_78_1
e_1_2_15_162_1
e_1_2_15_59_1
e_1_2_15_166_1
e_1_2_15_17_1
e_1_2_15_70_1
e_1_2_15_124_1
e_1_2_15_101_1
e_1_2_15_143_1
e_1_2_15_13_1
e_1_2_15_36_1
e_1_2_15_51_1
e_1_2_15_74_1
e_1_2_15_120_1
Prieto-Martínez F. D. (e_1_2_15_97_1) 2019; 110
Seidel T. (e_1_2_15_113_1) 2020
e_1_2_15_129_1
e_1_2_15_106_1
e_1_2_15_125_1
e_1_2_15_148_1
e_1_2_15_21_1
e_1_2_15_67_1
e_1_2_15_174_1
e_1_2_15_40_1
Koulouridi E. (e_1_2_15_46_1) 2019; 4
e_1_2_15_132_1
e_1_2_15_155_1
e_1_2_15_48_1
e_1_2_15_82_1
e_1_2_15_25_1
e_1_2_15_63_1
e_1_2_15_151_1
e_1_2_15_170_1
e_1_2_15_44_1
e_1_2_15_86_1
e_1_2_15_9_1
e_1_2_15_118_1
e_1_2_15_90_1
e_1_2_15_5_1
e_1_2_15_114_1
e_1_2_15_137_1
Chen Y. (e_1_2_15_31_1) 2019; 110
e_1_2_15_56_1
e_1_2_15_163_1
e_1_2_15_79_1
e_1_2_15_167_1
e_1_2_15_18_1
e_1_2_15_94_1
e_1_2_15_102_1
e_1_2_15_121_1
e_1_2_15_144_1
e_1_2_15_37_1
e_1_2_15_71_1
e_1_2_15_14_1
e_1_2_15_52_1
e_1_2_15_98_1
e_1_2_15_140_1
e_1_2_15_33_1
e_1_2_15_75_1
e_1_2_15_107_1
e_1_2_15_103_1
e_1_2_15_149_1
e_1_2_15_19_1
e_1_2_15_126_1
e_1_2_15_41_1
e_1_2_15_68_1
e_1_2_15_68_2
e_1_2_15_175_1
e_1_2_15_110_1
e_1_2_15_156_1
e_1_2_15_26_1
e_1_2_15_49_1
e_1_2_15_60_1
e_1_2_15_83_1
e_1_2_15_133_1
e_1_2_15_152_1
e_1_2_15_22_1
e_1_2_15_45_1
e_1_2_15_64_1
e_1_2_15_87_1
e_1_2_15_171_1
e_1_2_15_8_1
e_1_2_15_119_1
e_1_2_15_138_1
e_1_2_15_4_1
e_1_2_15_115_1
Kirchweger B. (e_1_2_15_109_1) 2019; 110
e_1_2_15_30_1
e_1_2_15_57_1
e_1_2_15_99_1
e_1_2_15_164_1
e_1_2_15_168_1
e_1_2_15_145_1
David B. (e_1_2_15_10_1) 2019
e_1_2_15_15_1
e_1_2_15_38_1
e_1_2_15_72_1
e_1_2_15_91_1
e_1_2_15_122_1
e_1_2_15_141_1
e_1_2_15_11_1
e_1_2_15_34_1
e_1_2_15_53_1
e_1_2_15_76_1
e_1_2_15_95_1
e_1_2_15_160_1
References_xml – volume: 53
  start-page: 2719
  year: 2010
  end-page: 2740
  publication-title: J. Med. Chem.
– volume: 36
  start-page: 919
  year: 2019
  end-page: 933
  publication-title: Nat. Prod. Rep.
– volume: 19
  start-page: 7168
  year: 2011
  end-page: 7180
  publication-title: Bioorg. Med. Chem.
– volume: 3
  start-page: 11742
  year: 2018
  end-page: 11757
  publication-title: ACS Omega
– volume: 6
  start-page: 242
  year: 2018
  publication-title: Front. Chem.
– volume: 21
  start-page: 791
  year: 2019
  end-page: 802
  publication-title: Briefings Bioinf.
– volume: 30
  start-page: 1284
  year: 2013
  end-page: 1298
  publication-title: Nat. Prod. Rep.
– volume: 48
  start-page: 488
  year: 2015
  end-page: 515
  publication-title: Q. Rev. Biophys.
– volume: 60
  start-page: 2044
  year: 2020
  end-page: 2058
  publication-title: J. Chem. Inf. Model.
– volume: 77
  start-page: 563
  year: 2014
  end-page: 570
  publication-title: J. Nat. Prod.
– volume: 60
  start-page: 1101
  year: 2020
  end-page: 1110
  publication-title: J. Chem. Inf. Model.
– volume: 110
  start-page: 37
  year: 2019
  end-page: 71
  publication-title: Prog. Chem. Org. Nat. Prod.
– volume: 12
  start-page: 449
  year: 2013
  end-page: 457
  publication-title: Phytochem. Rev.
– volume: 58
  start-page: 1182
  year: 2018
  end-page: 1193
  publication-title: J. Chem. Inf. Model.
– volume: 61
  start-page: 355
  year: 2007
  end-page: 360
  publication-title: CHIMIA Int. J. Chem.
– volume: 59
  start-page: 1671
  year: 2016
  end-page: 1690
  publication-title: J. Med. Chem.
– volume: 25
  start-page: 892
  year: 2008
  end-page: 904
  publication-title: Nat. Prod. Rep.
– volume: 59
  start-page: 74
  year: 2019
  end-page: 85
  publication-title: J. Chem. Inf. Model.
– volume: 42
  start-page: D1083
  year: 2014
  end-page: 90
  publication-title: Nucleic Acids Res.
– volume: 58
  start-page: 1518
  year: 2018
  end-page: 1532
  publication-title: J. Chem. Inf. Model.
– volume: 1
  start-page: 68
  year: 2018
  publication-title: Commun. Chem.
– volume: 12
  start-page: 629
  year: 2020
  publication-title: J. Cheminf.
– volume: 39
  start-page: 2887
  year: 1996
  end-page: 2893
  publication-title: J. Med. Chem.
– volume: 12
  start-page: 227
  year: 2020
  end-page: 235
  publication-title: Nat. Chem.
– volume: 17
  start-page: 718
  year: 2012
  end-page: 726
  publication-title: Drug Discovery Today
– volume: 12
  start-page: 6
  year: 2020
  publication-title: J. Cheminf.
– volume: 142
  start-page: 4114
  year: 2020
  end-page: 4120
  publication-title: J. Am. Chem. Soc.
– volume: 14
  start-page: 387
  year: 2015
  end-page: 404
  publication-title: Nat. Rev. Drug Discovery
– volume: 13
  start-page: 106
  year: 2012
  publication-title: BMC Bioinf.
– volume: 9
  start-page: 6899
  year: 2018
  end-page: 6903
  publication-title: Chem. Sci.
– volume: 53
  start-page: 778
  year: 2010
  end-page: 786
  publication-title: J. Med. Chem.
– volume: 33
  start-page: 1582
  year: 2015
  end-page: 1614
  publication-title: Biotechnol. Adv.
– volume: 59
  start-page: 3400
  year: 2019
  end-page: 3412
  publication-title: J. Chem. Inf. Model.
– volume: 107
  start-page: 18787
  year: 2010
  end-page: 18792
  publication-title: Proc. Natl. Acad. Sci. USA
– volume: 59
  start-page: 1728
  year: 2019
  end-page: 1742
  publication-title: J. Chem. Inf. Model.
– volume: 127
  start-page: 217
  year: 2005
  end-page: 224
  publication-title: J. Am. Chem. Soc.
– start-page: 28
  year: 2009
  end-page: 43
  publication-title: Natural Product Chemistry for Drug Discovery
– volume: 70
  start-page: 789
  year: 2007
  end-page: 794
  publication-title: J. Nat. Prod.
– year: 2019
  publication-title: Phytochem. Rev.
– volume: 34
  start-page: 957
  year: 2017
  end-page: 980
  publication-title: Nat. Prod. Rep.
– volume: 57
  start-page: 529
  year: 2017
  end-page: 539
  publication-title: J. Chem. Inf. Model.
– volume: 48
  start-page: 68
  year: 2008
  end-page: 74
  publication-title: J. Chem. Inf. Model.
– volume: 66
  start-page: 217
  year: 2008
  end-page: 35
  publication-title: Prog. Drug Res.
– volume: 81
  start-page: 429
  year: 2015
  end-page: 435
  publication-title: Planta Med.
– volume: 82
  start-page: 857
  year: 2016
  end-page: 871
  publication-title: Planta Med.
– volume: 25
  start-page: 248
  year: 2020
  end-page: 258
  publication-title: Drug Discovery Today
– volume: 54
  start-page: 10516
  year: 2015
  end-page: 10520
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 20
  start-page: 299
  year: 2019
  end-page: 316
  publication-title: Briefings Bioinf.
– volume: 57
  start-page: 2657
  year: 2017
  end-page: 2671
  publication-title: J. Chem. Inf. Model.
– volume: 55
  start-page: 915
  year: 2015
  end-page: 924
  publication-title: J. Chem. Inf. Model.
– volume: 57
  start-page: 3138
  year: 2017
  end-page: 3148
  publication-title: J. Chem. Inf. Model.
– volume: 49
  start-page: 5912
  year: 2006
  end-page: 5931
  publication-title: J. Med. Chem.
– volume: 8
  start-page: 29
  year: 2016
  publication-title: J. Cheminf.
– volume: 4
  year: 2019
  publication-title: Phys. Sci. Rev.
– volume: 83
  start-page: 770
  year: 2020
  end-page: 803
  publication-title: J. Nat. Prod.
– volume: 51
  start-page: 541
  year: 2011
  end-page: 557
  publication-title: J. Chem. Inf. Model.
– volume: 10
  year: 2015
  publication-title: PLoS One
– volume: 12
  start-page: 1220
  year: 2014
  end-page: 1244
  publication-title: Mar. Drugs
– volume: 111
  start-page: 4067
  year: 2014
  end-page: 4072
  publication-title: Proc. Natl. Acad. Sci. USA
– volume: 55
  start-page: 6489
  year: 2012
  end-page: 6501
  publication-title: J. Med. Chem.
– volume: 19
  start-page: 6779
  year: 2011
  end-page: 6791
  publication-title: Bioorg. Med. Chem.
– volume: 43
  start-page: 493
  year: 2003
  end-page: 500
  publication-title: J. Chem. Inf. Comput. Sci.
– volume: 3
  start-page: 194
  year: 2010
  end-page: 202
  publication-title: Open Nutraceuticals J.
– volume: 59
  start-page: 731
  year: 2019
  end-page: 742
  publication-title: J. Chem. Inf. Model.
– volume: 47
  start-page: D1118
  year: 2019
  publication-title: Nucleic Acids Res.
– year: 2020
  publication-title: Mol. Inf.
– volume: 55
  start-page: 11077
  year: 2016
  end-page: 11081
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 8
  start-page: 180
  year: 2017
  publication-title: Front. Pharmacol.
– volume: 21
  start-page: 3585
  year: 2020
  publication-title: Int. J. Mol. Sci.
– volume: 3
  start-page: 160
  year: 1998
  end-page: 178
  publication-title: Drug Discovery Today
– volume: 20
  start-page: 1337
  year: 2019
  end-page: 1357
  publication-title: Briefings Bioinf.
– volume: 16
  start-page: 236
  year: 2018
  publication-title: Mar. Drugs
– volume: 7
  start-page: 34
  year: 2017
  publication-title: Metabolites
– volume: 3
  start-page: 645
  year: 2012
  end-page: 649
  publication-title: ACS Med. Chem. Lett.
– volume: 13
  start-page: 36
  year: 2018
  end-page: 44
  publication-title: ACS Chem. Biol.
– volume: 15
  start-page: 234
  year: 2014
  publication-title: BMC Bioinf.
– volume: 10
  start-page: 55
  year: 2018
  publication-title: J. Cheminf.
– volume: 5
  start-page: 195
  year: 2013
  end-page: 202
  publication-title: Nat. Chem.
– start-page: 333
  year: 2018
  end-page: 364
  publication-title: Natural Products as Source of Molecules with Therapeutic Potential
– volume: 5
  start-page: 585
  year: 2009
  end-page: 592
  publication-title: Nat. Chem. Biol.
– volume: 75
  start-page: 195
  year: 2009
  end-page: 204
  publication-title: Planta Med.
– start-page: 1802
  year: 2018
  publication-title: arXiv e-prints
– volume: 110
  start-page: 1
  year: 2019
  end-page: 35
  publication-title: Prog. Chem. Org. Nat. Prod.
– volume: 59
  start-page: 1030
  year: 2019
  end-page: 1043
  publication-title: J. Chem. Inf. Model.
– volume: 5
  start-page: 1824
  year: 2019
  end-page: 1833
  publication-title: ACS Cent. Sci.
– volume: 3
  start-page: 157
  year: 2001
  end-page: 166
  publication-title: J. Comb. Chem.
– volume: 57
  start-page: 2099
  year: 2017
  end-page: 2111
  publication-title: J. Chem. Inf. Model.
– volume: 42
  start-page: W32
  year: 2014
  end-page: 8
  publication-title: Nucleic Acids Res.
– volume: 25
  start-page: 197
  year: 2007
  end-page: 206
  publication-title: Nat. Biotechnol.
– volume: 102
  start-page: 17272
  year: 2005
  end-page: 17277
  publication-title: Proc. Natl. Acad. Sci. USA
– volume: 8
  year: 2013
  publication-title: PLoS One
– volume: 9
  start-page: 2579
  year: 2008
  end-page: 2605
  publication-title: J. Mach. Learn. Res.
– volume: 114
  start-page: 2271
  year: 2018
  end-page: 2278
  publication-title: Biophys. J.
– volume: 15
  start-page: 566
  year: 2020
  end-page: 570
  publication-title: ChemMedChem
– volume: 21
  start-page: 779
  year: 2017
  end-page: 789
  publication-title: Mol. Diversity
– volume: 18
  start-page: 1507
  year: 2010
  end-page: 1515
  publication-title: Bioorg. Med. Chem.
– volume: 24
  start-page: 3942
  year: 2019
  publication-title: Molecules
– volume: 20
  start-page: 293
  year: 2019
  end-page: 301
  publication-title: Curr. Pharm. Biotechnol.
– volume: 17
  start-page: 309
  year: 2016
  end-page: 321
  publication-title: Briefings Bioinf.
– volume: 8
  start-page: 356
  year: 2017
  publication-title: Front. Pharmacol.
– volume: 8
  start-page: 63
  year: 2016
  publication-title: J. Cheminf.
– volume: 15
  start-page: 9275
  year: 2017
  end-page: 9282
  publication-title: Org. Biomol. Chem.
– volume: 47
  start-page: 48
  year: 2008
  end-page: 56
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 8
  start-page: 531
  year: 2016
  end-page: 541
  publication-title: Nat. Chem.
– volume: 4
  start-page: 31
  year: 2012
  publication-title: J. Cheminf.
– volume: 4
  start-page: 10
  year: 2019
  end-page: 2018
  publication-title: Phys. Sci. Rev.
– volume: 71
  start-page: 98
  year: 2015
  end-page: 103
  publication-title: Methods
– volume: 54
  start-page: 3787
  year: 2015
  end-page: 3791
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 55
  start-page: 308
  year: 2015
  end-page: 316
  publication-title: J. Chem. Inf. Model.
– volume: 33
  start-page: 531
  year: 2019
  end-page: 558
  publication-title: J. Comput.-Aided Mol. Des.
– volume: 3
  start-page: 437
  year: 2011
  end-page: 450
  publication-title: Future Med. Chem.
– volume: 4
  start-page: 206
  year: 2005
  end-page: 220
  publication-title: Nat. Rev. Drug Discovery
– volume: 50
  start-page: 10800
  year: 2011
  end-page: 10826
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 2
  start-page: 1656
  year: 2011
  end-page: 1665
  publication-title: Chem. Sci.
– volume: 45
  start-page: 160
  year: 2005
  end-page: 169
  publication-title: J. Chem. Inf. Model.
– volume: 57
  start-page: 2719
  year: 2017
  end-page: 2728
  publication-title: J. Chem. Inf. Model.
– volume: 45
  start-page: 1712
  year: 2002
  end-page: 1722
  publication-title: J. Med. Chem.
– volume: 50
  start-page: 74
  year: 2007
  end-page: 82
  publication-title: J. Med. Chem.
– volume: 25
  start-page: 4802
  year: 2015
  end-page: 4807
  publication-title: Bioorg. Med. Chem. Lett.
– volume: 53
  start-page: 2272
  year: 2017
  end-page: 2274
  publication-title: Chem. Commun.
– volume: 55
  start-page: 2324
  year: 2015
  end-page: 2337
  publication-title: J. Chem. Inf. Model.
– volume: 82
  start-page: 1258
  year: 2019
  end-page: 1263
  publication-title: J. Nat. Prod.
– volume: 55
  start-page: 5989
  year: 2012
  end-page: 6001
  publication-title: J. Med. Chem.
– volume: 14
  start-page: 1129
  year: 2019
  end-page: 1134
  publication-title: ChemMedChem
– volume: 56
  start-page: 11520
  year: 2017
  end-page: 11524
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 5
  start-page: 479
  year: 2009
  end-page: 483
  publication-title: Nat. Chem. Biol.
– volume: 8
  start-page: 747
  year: 2017
  publication-title: Front. Pharmacol.
– volume: 60
  start-page: 2858
  year: 2020
  end-page: 2875
  publication-title: J. Chem. Inf. Model.
– volume: 3
  start-page: 312
  year: 2012
  end-page: 321
  publication-title: MedChemComm
– volume: 1
  start-page: 115
  year: 2007
  end-page: 127
  publication-title: Curr. Chem. Biol.
– volume: 60
  start-page: 3376
  year: 2020
  end-page: 3386
  publication-title: J. Chem. Inf. Model.
– volume: 9
  start-page: 1665
  year: 2017
  end-page: 1686
  publication-title: Future Med. Chem.
– volume: 8
  year: 2012
  publication-title: PLoS Comput. Biol.
– volume: 77
  start-page: 7
  year: 2005
  end-page: 24
  publication-title: Pure Appl. Chem.
– volume: 43
  start-page: 218
  year: 2003
  end-page: 227
  publication-title: J. Chem. Inf. Comput. Sci.
– volume: 462
  start-page: 175
  year: 2009
  end-page: 181
  publication-title: Nature
– volume: 61
  start-page: 5442
  year: 2018
  end-page: 5447
  publication-title: J. Med. Chem.
– volume: 55
  start-page: 12408
  year: 2016
  end-page: 12411
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 6
  start-page: 30
  year: 2018
  publication-title: Front. Chem.
– volume: 9
  start-page: 28
  year: 2017
  publication-title: J. Cheminf.
– volume: 5
  start-page: 191
  year: 2010
  end-page: 194
  publication-title: ChemMedChem
– volume: 43
  start-page: D935
  year: 2014
  publication-title: Nucleic Acids Res.
– volume: 9
  start-page: 43
  year: 2019
  publication-title: Biomolecules
– volume: 58
  start-page: 7076
  year: 2015
  end-page: 7087
  publication-title: J. Med. Chem.
– volume: 32
  start-page: 779
  year: 2015
  end-page: 810
  publication-title: Nat. Prod. Rep.
– volume: 11
  start-page: 55
  year: 2019
  publication-title: J. Cheminf.
– volume: 12
  start-page: 2825
  year: 2011
  end-page: 2830
  publication-title: J. Mach. Learn. Res.
– volume: 110
  start-page: 239
  year: 2019
  end-page: 271
  publication-title: Prog. Chem. Org. Nat. Prod.
– volume: 55
  start-page: 6789
  year: 2016
  end-page: 6792
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 6
  year: 2011
  publication-title: PLoS One
– volume: 12
  start-page: 279
  year: 2017
  end-page: 291
  publication-title: Expert Opin. Drug Discovery
– volume: 39
  year: 2020
  publication-title: Mol. Inf.
– start-page: 1
  year: 2016
  end-page: 37
  publication-title: Handbook of Computational Chemistry
– volume: 18
  start-page: 1266
  year: 2012
  end-page: 1291
  publication-title: Curr. Pharm. Des.
– volume: 6
  start-page: 1072
  year: 2014
  end-page: 1078
  publication-title: Nat. Chem.
– volume: 59
  start-page: 4906
  year: 2019
  end-page: 4920
  publication-title: J. Chem. Inf. Model.
– volume: 38 111
  start-page: 643 688
  year: 1999 1999
  end-page: 647 691
  publication-title: Angew. Chem. Int. Ed. Angew. Chem.
– volume: 28
  start-page: 436
  year: 2009
  end-page: 446
  publication-title: QSAR Comb. Sci.
– volume: 486
  start-page: 361
  year: 2012
  end-page: 367
  publication-title: Nature
– volume: 53
  start-page: 220
  year: 2014
  end-page: 224
  publication-title: Angew. Chem. Int. Ed. Engl.
– volume: 14
  start-page: 111
  year: 2015
  end-page: 129
  publication-title: Nature Rev. Drug Discov.
– ident: e_1_2_15_59_1
  doi: 10.1039/9781847559890-00028
– ident: e_1_2_15_15_1
  doi: 10.1021/acs.jcim.0c00025
– ident: e_1_2_15_120_1
  doi: 10.1093/bib/bby002
– ident: e_1_2_15_86_1
  doi: 10.1021/np070002y
– ident: e_1_2_15_174_1
  doi: 10.1016/j.drudis.2019.10.014
– ident: e_1_2_15_144_1
  doi: 10.3389/fphar.2017.00747
– ident: e_1_2_15_41_1
– ident: e_1_2_15_67_1
  doi: 10.1039/b715668p
– ident: e_1_2_15_68_2
  doi: 10.1002/(SICI)1521-3757(19990301)111:5<688::AID-ANGE688>3.0.CO;2-K
– ident: e_1_2_15_37_1
  doi: 10.1093/nar/gky965
– volume: 110
  start-page: 1
  year: 2019
  ident: e_1_2_15_97_1
  publication-title: Prog. Chem. Org. Nat. Prod.
– ident: e_1_2_15_133_1
  doi: 10.1073/pnas.1320001111
– ident: e_1_2_15_104_1
  doi: 10.1186/s13321-019-0378-z
– ident: e_1_2_15_17_1
  doi: 10.1038/nrd4510
– ident: e_1_2_15_39_1
– ident: e_1_2_15_70_1
  doi: 10.1038/nchembio.180
– ident: e_1_2_15_152_1
  doi: 10.1016/S1359-6446(97)01163-X
– ident: e_1_2_15_96_1
  doi: 10.1007/s11030-017-9781-4
– ident: e_1_2_15_25_1
– ident: e_1_2_15_151_1
  doi: 10.1021/acschembio.7b00903
– ident: e_1_2_15_13_1
  doi: 10.1021/acs.jcim.6b00613
– ident: e_1_2_15_112_1
  doi: 10.1021/jm050362n
– ident: e_1_2_15_68_1
  doi: 10.1002/(SICI)1521-3773(19990301)38:5<643::AID-ANIE643>3.0.CO;2-G
– ident: e_1_2_15_106_1
– ident: e_1_2_15_7_1
  doi: 10.1021/acs.jcim.8b00302
– ident: e_1_2_15_66_1
  doi: 10.2174/187231307779814066
– ident: e_1_2_15_111_1
  doi: 10.1016/j.bpj.2018.02.038
– ident: e_1_2_15_171_1
  doi: 10.3389/fchem.2018.00030
– ident: e_1_2_15_127_1
  doi: 10.1038/nbt1284
– ident: e_1_2_15_101_1
  doi: 10.1186/1471-2105-13-106
– start-page: 1
  year: 2016
  ident: e_1_2_15_173_1
  publication-title: Handbook of Computational Chemistry
– ident: e_1_2_15_149_1
  doi: 10.1021/jm010533y
– ident: e_1_2_15_12_1
  doi: 10.1021/acs.jcim.7b00505
– ident: e_1_2_15_156_1
  doi: 10.1021/acs.jcim.8b00677
– ident: e_1_2_15_125_1
  doi: 10.1038/nature08506
– ident: e_1_2_15_22_1
  doi: 10.1016/j.bmc.2011.09.039
– ident: e_1_2_15_35_1
– ident: e_1_2_15_165_1
  doi: 10.1002/anie.201601941
– ident: e_1_2_15_4_1
  doi: 10.1038/nchem.2479
– ident: e_1_2_15_40_1
  doi: 10.1021/ci049885e
– ident: e_1_2_15_175_1
  doi: 10.1021/acs.jcim.9b00376
– ident: e_1_2_15_14_1
  doi: 10.1007/s10822-019-00203-1
– ident: e_1_2_15_77_1
  doi: 10.1021/acs.jnatprod.8b01022
– ident: e_1_2_15_131_1
  doi: 10.1021/acs.jcim.0c00161
– ident: e_1_2_15_141_1
  doi: 10.1039/C8SC02634C
– ident: e_1_2_15_167_1
  doi: 10.1038/s42004-018-0068-1
– ident: e_1_2_15_170_1
  doi: 10.1038/nrd4581
– ident: e_1_2_15_26_1
  doi: 10.1021/ci025584y
– ident: e_1_2_15_95_1
  doi: 10.3389/fphar.2017.00180
– ident: e_1_2_15_118_1
  doi: 10.1002/cmdc.201900097
– ident: e_1_2_15_122_1
  doi: 10.1080/17460441.2017.1280024
– ident: e_1_2_15_161_1
  doi: 10.1038/nchem.1549
– ident: e_1_2_15_83_1
  doi: 10.1186/1758-2946-4-31
– ident: e_1_2_15_147_1
  doi: 10.1021/acs.jmedchem.5b01009
– ident: e_1_2_15_48_1
– ident: e_1_2_15_75_1
  doi: 10.1021/acs.jcim.8b00125
– ident: e_1_2_15_157_1
  doi: 10.1038/s41557-019-0411-x
– ident: e_1_2_15_163_1
  doi: 10.1371/journal.pcbi.1002380
– ident: e_1_2_15_119_1
  doi: 10.1016/j.ymeth.2014.09.006
– ident: e_1_2_15_145_1
  doi: 10.1002/minf.202000057
– ident: e_1_2_15_158_1
  doi: 10.1002/anie.200703073
– ident: e_1_2_15_16_1
  doi: 10.1021/acsomega.8b01379
– ident: e_1_2_15_60_1
  doi: 10.3390/biom9020043
– volume: 4
  start-page: 10
  year: 2019
  ident: e_1_2_15_46_1
  publication-title: Phys. Sci. Rev.
– ident: e_1_2_15_89_1
  doi: 10.3389/fphar.2017.00356
– ident: e_1_2_15_71_1
  doi: 10.1021/ml300105s
– ident: e_1_2_15_18_1
  doi: 10.1039/c3np70052f
– ident: e_1_2_15_61_1
  doi: 10.1016/j.bmcl.2015.07.014
– ident: e_1_2_15_94_1
  doi: 10.1186/s13321-016-0176-9
– ident: e_1_2_15_51_1
  doi: 10.3390/md12031220
– ident: e_1_2_15_65_1
  doi: 10.1016/j.drudis.2012.04.001
– ident: e_1_2_15_42_1
  doi: 10.1186/s13321-020-00424-9
– ident: e_1_2_15_43_1
  doi: 10.1021/acs.jcim.9b00826
– volume: 110
  start-page: 239
  year: 2019
  ident: e_1_2_15_109_1
  publication-title: Prog. Chem. Org. Nat. Prod.
– ident: e_1_2_15_8_1
  doi: 10.1073/pnas.1012741107
– ident: e_1_2_15_23_1
  doi: 10.1016/j.bmc.2010.01.010
– ident: e_1_2_15_36_1
  doi: 10.1021/acscentsci.9b00806
– ident: e_1_2_15_153_1
  doi: 10.1021/ja0455547
– ident: e_1_2_15_121_1
  doi: 10.1093/bib/bbx125
– ident: e_1_2_15_6_1
  doi: 10.1371/journal.pone.0062839
– ident: e_1_2_15_82_1
  doi: 10.1073/pnas.0503647102
– ident: e_1_2_15_124_1
  doi: 10.3390/ijms21103585
– ident: e_1_2_15_91_1
  doi: 10.1055/s-0034-1396322
– ident: e_1_2_15_159_1
  doi: 10.1002/anie.201007004
– ident: e_1_2_15_139_1
  doi: 10.1002/anie.201605707
– volume: 110
  start-page: 37
  year: 2019
  ident: e_1_2_15_31_1
  publication-title: Prog. Chem. Org. Nat. Prod.
– ident: e_1_2_15_100_1
  doi: 10.1021/ci700286x
– ident: e_1_2_15_115_1
  doi: 10.3389/fchem.2018.00242
– ident: e_1_2_15_128_1
  doi: 10.1093/nar/gku293
– ident: e_1_2_15_45_1
  doi: 10.3390/md16070236
– volume: 9
  start-page: 2579
  year: 2008
  ident: e_1_2_15_92_1
  publication-title: J. Mach. Learn. Res.
– ident: e_1_2_15_135_1
  doi: 10.1021/acs.jcim.9b00489
– ident: e_1_2_15_33_1
  doi: 10.1093/nar/gku886
– ident: e_1_2_15_129_1
– ident: e_1_2_15_150_1
  doi: 10.1021/jm901137j
– ident: e_1_2_15_72_1
  doi: 10.1007/s11101-012-9256-2
– ident: e_1_2_15_47_1
  doi: 10.1021/acs.jcim.5b00559
– ident: e_1_2_15_73_1
  doi: 10.1021/acs.jcim.8b00619
– ident: e_1_2_15_134_1
  doi: 10.1039/C6CC09693J
– ident: e_1_2_15_110_1
  doi: 10.1021/jm901440f
– volume: 3
  start-page: 194
  year: 2010
  ident: e_1_2_15_105_1
  publication-title: Open Nutraceuticals J.
– ident: e_1_2_15_142_1
  doi: 10.1002/anie.201706376
– ident: e_1_2_15_114_1
  doi: 10.4155/fmc.10.292
– ident: e_1_2_15_126_1
  doi: 10.1038/nature11159
– ident: e_1_2_15_132_1
  doi: 10.1055/s-0028-1088397
– year: 2020
  ident: e_1_2_15_113_1
  publication-title: Mol. Inf.
– ident: e_1_2_15_81_1
  doi: 10.1021/jm300288g
– volume: 4
  start-page: 20180103
  year: 2019
  ident: e_1_2_15_84_1
  publication-title: Phys. Sci. Rev.
– ident: e_1_2_15_28_1
– ident: e_1_2_15_130_1
  doi: 10.1021/jm0603365
– ident: e_1_2_15_19_1
  doi: 10.4155/fmc-2017-0124
– ident: e_1_2_15_56_1
  doi: 10.1055/s-0042-101763
– ident: e_1_2_15_148_1
  doi: 10.1038/nrd1657
– ident: e_1_2_15_62_1
  doi: 10.1039/c1sc00152c
– ident: e_1_2_15_117_1
  doi: 10.1002/cmdc.200900469
– ident: e_1_2_15_146_1
  doi: 10.1021/acs.jcim.8b00832
– ident: e_1_2_15_102_1
  doi: 10.1186/1471-2105-15-234
– ident: e_1_2_15_143_1
  doi: 10.1021/acs.jcim.7b00216
– ident: e_1_2_15_80_1
  doi: 10.1186/s13321-017-0213-3
– ident: e_1_2_15_99_1
  doi: 10.1021/ci1002087
– ident: e_1_2_15_44_1
  doi: 10.2174/1389201020666190328115411
– ident: e_1_2_15_137_1
  doi: 10.1002/anie.201604336
– ident: e_1_2_15_140_1
  doi: 10.1002/anie.201504241
– ident: e_1_2_15_5_1
  doi: 10.1016/j.biotechadv.2015.08.001
– ident: e_1_2_15_103_1
– volume: 66
  start-page: 217
  year: 2008
  ident: e_1_2_15_58_1
  publication-title: Prog. Drug Res.
– ident: e_1_2_15_155_1
  doi: 10.1186/s13321-016-0137-3
– ident: e_1_2_15_20_1
  doi: 10.1039/C7OB02193C
– ident: e_1_2_15_88_1
  doi: 10.1002/qsar.200810162
– ident: e_1_2_15_32_1
  doi: 10.1021/acs.jcim.7b00341
– ident: e_1_2_15_166_1
  doi: 10.1002/cmdc.202000017
– ident: e_1_2_15_85_1
  doi: 10.1021/cc0000388
– ident: e_1_2_15_54_1
  doi: 10.1021/jacs.9b13786
– ident: e_1_2_15_169_1
  doi: 10.2174/138161212799436359
– ident: e_1_2_15_107_1
  doi: 10.1186/s13321-020-0410-3
– ident: e_1_2_15_9_1
  doi: 10.1039/c2md00238h
– ident: e_1_2_15_123_1
  doi: 10.1093/bib/bbz026
– ident: e_1_2_15_76_1
  doi: 10.1002/minf.202000017
– year: 2019
  ident: e_1_2_15_10_1
  publication-title: Phytochem. Rev.
– ident: e_1_2_15_53_1
  doi: 10.1021/acs.jcim.0c00293
– ident: e_1_2_15_154_1
  doi: 10.1021/acs.jmedchem.5b01105
– ident: e_1_2_15_90_1
  doi: 10.1371/journal.pone.0120942
– ident: e_1_2_15_98_1
  doi: 10.1186/s13321-018-0311-x
– ident: e_1_2_15_11_1
  doi: 10.1021/acs.jcim.8b00704
– ident: e_1_2_15_162_1
  doi: 10.1002/anie.201308743
– ident: e_1_2_15_3_1
  doi: 10.1351/pac200577010007
– ident: e_1_2_15_30_1
– ident: e_1_2_15_55_1
  doi: 10.1021/acs.jcim.7b00565
– ident: e_1_2_15_164_1
  doi: 10.1002/anie.201411511
– ident: e_1_2_15_24_1
  doi: 10.1021/np400817j
– ident: e_1_2_15_78_1
  doi: 10.1002/minf.202000050
– ident: e_1_2_15_160_1
  doi: 10.1038/nchembio.188
– ident: e_1_2_15_138_1
  doi: 10.1038/nchem.2095
– ident: e_1_2_15_34_1
  doi: 10.1371/journal.pone.0015939
– ident: e_1_2_15_57_1
  doi: 10.1039/C4NP00134F
– start-page: 1802
  year: 2018
  ident: e_1_2_15_93_1
  publication-title: arXiv e-prints
– ident: e_1_2_15_63_1
  doi: 10.1021/ci0200467
– ident: e_1_2_15_38_1
  doi: 10.1093/nar/gkt1031
– ident: e_1_2_15_49_1
  doi: 10.1093/bib/bbv042
– ident: e_1_2_15_79_1
  doi: 10.1021/jm9602928
– ident: e_1_2_15_52_1
  doi: 10.1039/C9NP00007K
– ident: e_1_2_15_2_1
  doi: 10.1021/acs.jnatprod.9b01285
– volume: 12
  start-page: 2825
  year: 2011
  ident: e_1_2_15_29_1
  publication-title: J. Mach. Learn. Res.
– ident: e_1_2_15_108_1
  doi: 10.1007/978-3-030-00545-0_9
– ident: e_1_2_15_69_1
  doi: 10.1021/acs.jcim.5b00116
– ident: e_1_2_15_116_1
  doi: 10.1016/j.bmc.2011.09.056
– ident: e_1_2_15_172_1
  doi: 10.1017/S0033583515000190
– ident: e_1_2_15_50_1
  doi: 10.3390/metabo7030034
– ident: e_1_2_15_27_1
– ident: e_1_2_15_136_1
  doi: 10.1021/acs.jmedchem.8b00494
– ident: e_1_2_15_168_1
  doi: 10.1039/C7NP00014F
– ident: e_1_2_15_21_1
  doi: 10.1021/ci500405g
– ident: e_1_2_15_64_1
  doi: 10.2533/chimia.2007.355
– ident: e_1_2_15_74_1
  doi: 10.3390/molecules24213942
– ident: e_1_2_15_87_1
  doi: 10.1021/jm300542e
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Snippet This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product‐based drug discovery. Following an...
This review seeks to provide a timely survey of the scope and limitations of cheminformatics methods in natural product-based drug discovery. Following an...
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SubjectTerms Biocompatibility
Biological Assay
Biological Products - analysis
Biological Products - chemistry
Cheminformatics
Computer Simulation
Drug Discovery
Humans
in silico methods
Informatics
Learning algorithms
Machine learning
Macromolecular Substances - chemistry
Natural products
Predictions
Product safety
Review
Reviews
Toxicity
Title Cheminformatics in Natural Product‐based Drug Discovery
URI https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fminf.202000171
https://www.ncbi.nlm.nih.gov/pubmed/32725781
https://www.proquest.com/docview/2465724286
https://www.proquest.com/docview/2428415883
https://pubmed.ncbi.nlm.nih.gov/PMC7757247
Volume 39
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