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ORCIDBibTeX records: Johann Gasteiger
@article{DBLP:journals/jcheminf/BajorathCDGGLMM22,
author = {J{\"{u}}rgen Bajorath and
Ana L. Ch{\'{a}}vez{-}Hern{\'{a}}ndez and
Miquel Duran{-}Frigola and
Eli Fern{\'{a}}ndez{-}de Gortari and
Johann Gasteiger and
Edgar L{\'{o}}pez{-}L{\'{o}}pez and
Gerald M. Maggiora and
Jos{\'{e}} L. Medina{-}Franco and
Oscar M{\'{e}}ndez{-}Lucio and
Jordi Mestres and
Ram{\'{o}}n Alain Miranda{-}Quintana and
Tudor I. Oprea and
Fabien Plisson and
Fernando D. Prieto{-}Mart{\'{\i}}nez and
Raquel Rodr{\'{\i}}guez{-}P{\'{e}}rez and
Paola Rond{\'{o}}n{-}Villarreal and
Fernanda I. Sald{\'{\i}}var{-}Gonz{\'{a}}lez and
Norberto S{\'{a}}nchez{-}Cruz and
Marilia Valli},
title = {Chemoinformatics and artificial intelligence colloquium: progress
and challenges in developing bioactive compounds},
journal = {J. Cheminformatics},
volume = {14},
number = {1},
pages = {82},
year = {2022},
url = {https://doi.org/10.1186/s13321-022-00661-0},
doi = {10.1186/S13321-022-00661-0},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BajorathCDGGLMM22.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/GasteigerMNOS18,
author = {Johann Gasteiger and
Yvonne C. Martin and
Anthony Nicholls and
Tudor I. Oprea and
Terry R. Stouch},
title = {Leaving us with fond memories, smiles, {SMILES} and, alas, tears:
a tribute to David Weininger, 1952-2016},
journal = {J. Comput. Aided Mol. Des.},
volume = {32},
number = {2},
pages = {313--319},
year = {2018},
url = {https://doi.org/10.1007/s10822-018-0104-3},
doi = {10.1007/S10822-018-0104-3},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/GasteigerMNOS18.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangTMBGKMSSSTA15,
author = {Chihae Yang and
Aleksey Tarkhov and
J{\"{o}}rg Marusczyk and
Bruno Bienfait and
Johann Gasteiger and
Thomas Klein{\"{o}}der and
Tomasz Magdziarz and
Oliver Sacher and
Christof H. Schwab and
Johannes Schw{\"{o}}bel and
Lothar Terfloth and
Kirk Arvidson and
Ann Richard and
Andrew P. Worth and
James Rathman},
title = {New Publicly Available Chemical Query Language, CSRML, To Support
Chemotype Representations for Application to Data Mining and Modeling},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {510--528},
year = {2015},
url = {https://doi.org/10.1021/ci500667v},
doi = {10.1021/CI500667V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangTMBGKMSSSTA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/LiuZYGGTMLX14,
author = {Zhihong Liu and
Minghao Zheng and
Xin Yan and
Qiong Gu and
Johann Gasteiger and
Johan Tijhuis and
Peter Maas and
Jiabo Li and
Jun Xu},
title = {ChemStable: a web server for rule-embedded na{\"{\i}}ve Bayesian
learning approach to predict compound stability},
journal = {J. Comput. Aided Mol. Des.},
volume = {28},
number = {9},
pages = {941--950},
year = {2014},
url = {https://doi.org/10.1007/s10822-014-9778-3},
doi = {10.1007/S10822-014-9778-3},
timestamp = {Wed, 09 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/LiuZYGGTMLX14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Gasteiger12,
author = {Johann Gasteiger},
title = {25 years of {CIC} - achievements and future goals},
journal = {J. Cheminformatics},
volume = {4},
number = {{S-1}},
pages = {1},
year = {2012},
url = {https://doi.org/10.1186/1758-2946-4-S1-O1},
doi = {10.1186/1758-2946-4-S1-O1},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Gasteiger12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchwobelBGKMSSTTC12,
author = {Johannes Schw{\"{o}}bel and
Bruno Bienfait and
Johann Gasteiger and
Thomas Klein{\"{o}}der and
J{\"{o}}rg Marusczyk and
Oliver Sacher and
Christof H. Schwab and
Aleksey Tarkhov and
Lothar Terfloth and
Mark T. D. Cronin},
title = {Quantifying intrinsic chemical reactivity of molecular structural
features for protein binding and reactive toxicity, using the {MOSES}
chemoinformatics system},
journal = {J. Cheminformatics},
volume = {4},
number = {{S-1}},
pages = {8},
year = {2012},
url = {https://doi.org/10.1186/1758-2946-4-S1-O8},
doi = {10.1186/1758-2946-4-S1-O8},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchwobelBGKMSSTTC12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/SushkoNKPRTBAPTTVMEPGGSBPRWKCCAZBNPWTT11,
author = {Iurii Sushko and
Sergii Novotarskyi and
Robert K{\"{o}}rner and
Anil Kumar Pandey and
Matthias Rupp and
Wolfram Teetz and
Stefan Brandmaier and
Ahmed Abdelaziz and
Volodymyr V. Prokopenko and
Vsevolod Yu. Tanchuk and
Roberto Todeschini and
Alexandre Varnek and
Gilles Marcou and
Peter Ertl and
Vladimir Potemkin and
Maria A. Grishina and
Johann Gasteiger and
Christof H. Schwab and
Igor I. Baskin and
Vladimir A. Palyulin and
Eugene V. Radchenko and
William J. Welsh and
Vladyslav V. Kholodovych and
Dmitriy Chekmarev and
Artem Cherkasov and
Jo{\~{a}}o Aires{-}de{-}Sousa and
Qing{-}You Zhang and
Andreas Bender and
Florian Nigsch and
Luc Patiny and
Antony J. Williams and
Valery Tkachenko and
Igor V. Tetko},
title = {Online chemical modeling environment {(OCHEM):} web platform for data
storage, model development and publishing of chemical information},
journal = {J. Comput. Aided Mol. Des.},
volume = {25},
number = {6},
pages = {533--554},
year = {2011},
url = {https://doi.org/10.1007/s10822-011-9440-2},
doi = {10.1007/S10822-011-9440-2},
timestamp = {Wed, 12 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/SushkoNKPRTBAPTTVMEPGGSBPRWKCCAZBNPWTT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SushkoPNKRTBAPTTVMEPGGBPRWKCCAZBNPWTT11,
author = {Iurii Sushko and
Anil Kumar Pandey and
Sergii Novotarskyi and
Robert K{\"{o}}rner and
Matthias Rupp and
Wolfram Teetz and
Stefan Brandmaier and
Ahmed Abdelaziz and
Volodymyr V. Prokopenko and
Vsevolod Yu. Tanchuk and
Roberto Todeschini and
Alexandre Varnek and
Gilles Marcou and
Peter Ertl and
Vladimir Potemkin and
Maria A. Grishina and
Johann Gasteiger and
Igor I. Baskin and
Vladimir A. Palyulin and
Eugene V. Radchenko and
William J. Welsh and
Vladyslav V. Kholodovych and
Dmitriy Chekmarev and
Artem Cherkasov and
Jo{\~{a}}o Aires{-}de{-}Sousa and
Qing{-}You Zhang and
Andreas Bender and
Florian Nigsch and
Luc Patiny and
Antony J. Williams and
Valery Tkachenko and
Igor V. Tetko},
title = {Online chemical modeling environment {(OCHEM):} web platform for data
storage, model development and publishing of chemical information},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {20},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P20},
doi = {10.1186/1758-2946-3-S1-P20},
timestamp = {Wed, 12 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SushkoPNKRTBAPTTVMEPGGBPRWKCCAZBNPWTT11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuYTSG10,
author = {Xiaoying Hu and
Aixia Yan and
Tianwei Tan and
Oliver Sacher and
Johann Gasteiger},
title = {Similarity Perception of Reactions Catalyzed by Oxidoreductases and
Hydrolases Using Different Classification Methods},
journal = {J. Chem. Inf. Model.},
volume = {50},
number = {6},
pages = {1089--1100},
year = {2010},
url = {https://doi.org/10.1021/ci9004833},
doi = {10.1021/CI9004833},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuYTSG10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/ZalianiBSHSGCLDPR09,
author = {Andrea Zaliani and
Krisztina Boda and
Thomas Seidel and
Achim Herwig and
Christof H. Schwab and
Johann Gasteiger and
Holger Claussen and
Christian Lemmen and
J{\"{o}}rg Degen and
Juri P{\"{a}}rn and
Matthias Rarey},
title = {Second-generation de novo design: a view from a medicinal chemist
perspective},
journal = {J. Comput. Aided Mol. Des.},
volume = {23},
number = {8},
pages = {593--602},
year = {2009},
url = {https://doi.org/10.1007/s10822-009-9291-2},
doi = {10.1007/S10822-009-9291-2},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcamd/ZalianiBSHSGCLDPR09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SacherRG09,
author = {Oliver Sacher and
Martin Reitz and
Johann Gasteiger},
title = {Investigations of Enzyme-Catalyzed Reactions Based on Physicochemical
Descriptors Applied to Hydrolases},
journal = {J. Chem. Inf. Model.},
volume = {49},
number = {6},
pages = {1525--1534},
year = {2009},
url = {https://doi.org/10.1021/ci800277f},
doi = {10.1021/CI800277F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SacherRG09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MichielanTGM09,
author = {Lisa Michielan and
Lothar Terfloth and
Johann Gasteiger and
Stefano Moro},
title = {Comparison of Multilabel and Single-Label Classification Applied to
the Prediction of the Isoform Specificity of Cytochrome {P450} Substrates},
journal = {J. Chem. Inf. Model.},
volume = {49},
number = {11},
pages = {2588--2605},
year = {2009},
url = {https://doi.org/10.1021/ci900299a},
doi = {10.1021/CI900299A},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MichielanTGM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MichielanSTHCKSGM09,
author = {Lisa Michielan and
Stephanie Federico and
Lothar Terfloth and
Dimitar Hristozov and
Barbara Cacciari and
Karl Norbert Klotz and
Giampiero Spalluto and
Johann Gasteiger and
Stefano Moro},
title = {Exploring Potency and Selectivity Receptor Antagonist Profiles Using
a Multilabel Classification Approach: The Human Adenosine Receptors
as a Key Study},
journal = {J. Chem. Inf. Model.},
volume = {49},
number = {12},
pages = {2820--2836},
year = {2009},
url = {https://doi.org/10.1021/ci900311j},
doi = {10.1021/CI900311J},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MichielanSTHCKSGM09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HristozovGC08,
author = {Dimitar Hristozov and
Johann Gasteiger and
Fernando B. Da Costa},
title = {Multilabeled Classification Approach To Find a Plant Source for Terpenoids},
journal = {J. Chem. Inf. Model.},
volume = {48},
number = {1},
pages = {56--67},
year = {2008},
url = {https://doi.org/10.1021/ci700175m},
doi = {10.1021/CI700175M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HristozovGC08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoianiCGG08,
author = {Mariana Boiani and
Hugo Cerecetto and
Mercedes Gonz{\'{a}}lez and
Johann Gasteiger},
title = {Modeling anti-\emph{Trypanosoma cruzi} Activity of \emph{N}-Oxide
Containing Heterocycles},
journal = {J. Chem. Inf. Model.},
volume = {48},
number = {1},
pages = {213--219},
year = {2008},
url = {https://doi.org/10.1021/ci7002768},
doi = {10.1021/CI7002768},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BoianiCGG08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ApostolakisSKG08,
author = {Joannis Apostolakis and
Oliver Sacher and
Robert K{\"{o}}rner and
Johann Gasteiger},
title = {Automatic Determination of Reaction Mappings and Reaction Center Information.
2. Validation on a Biochemical Reaction Database},
journal = {J. Chem. Inf. Model.},
volume = {48},
number = {6},
pages = {1190--1198},
year = {2008},
url = {https://doi.org/10.1021/ci700433d},
doi = {10.1021/CI700433D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ApostolakisSKG08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/eccb/KastenmullerGM08,
author = {Gabi Kastenm{\"{u}}ller and
Johann Gasteiger and
Hans{-}Werner Mewes},
title = {An environmental perspective on large-scale genome clustering based
on metabolic capabilities},
booktitle = {ECCB'08 Proceedings, Seventh European Conference on Computational
Biology, 22-26 September 2008, Cagliari, Italy},
pages = {56--62},
year = {2008},
url = {https://doi.org/10.1093/bioinformatics/btn302},
doi = {10.1093/BIOINFORMATICS/BTN302},
timestamp = {Sat, 19 Oct 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/conf/eccb/KastenmullerGM08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Gasteiger07,
author = {Johann Gasteiger},
title = {Modeling chemical reactions for drug design},
journal = {J. Comput. Aided Mol. Des.},
volume = {21},
number = {1-3},
pages = {33--52},
year = {2007},
url = {https://doi.org/10.1007/s10822-006-9097-4},
doi = {10.1007/S10822-006-9097-4},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Gasteiger07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/Gasteiger07a,
author = {Johann Gasteiger},
title = {De novo design and synthetic accessibility},
journal = {J. Comput. Aided Mol. Des.},
volume = {21},
number = {6},
pages = {307--309},
year = {2007},
url = {https://doi.org/10.1007/s10822-007-9115-1},
doi = {10.1007/S10822-007-9115-1},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/Gasteiger07a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BodaSG07,
author = {Krisztina Boda and
Thomas Seidel and
Johann Gasteiger},
title = {Structure and reaction based evaluation of synthetic accessibility},
journal = {J. Comput. Aided Mol. Des.},
volume = {21},
number = {6},
pages = {311--325},
year = {2007},
url = {https://doi.org/10.1007/s10822-006-9099-2},
doi = {10.1007/S10822-006-9099-2},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BodaSG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HristozovOG07,
author = {Dimitar Hristozov and
Tudor I. Oprea and
Johann Gasteiger},
title = {Virtual screening applications: a study of ligand-based methods and
different structure representations in four different scenarios},
journal = {J. Comput. Aided Mol. Des.},
volume = {21},
number = {10-11},
pages = {617--640},
year = {2007},
url = {https://doi.org/10.1007/s10822-007-9145-8},
doi = {10.1007/S10822-007-9145-8},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HristozovOG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HristozovCG07,
author = {Dimitar Hristozov and
Fernando B. Da Costa and
Johann Gasteiger},
title = {Sesquiterpene Lactones-Based Classification of the Family Asteraceae
Using Neural Networks and \emph{k}-Nearest Neighbors},
journal = {J. Chem. Inf. Model.},
volume = {47},
number = {1},
pages = {9--19},
year = {2007},
url = {https://doi.org/10.1021/ci060046x},
doi = {10.1021/CI060046X},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HristozovCG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TerflothBG07,
author = {Lothar Terfloth and
Bruno Bienfait and
Johann Gasteiger},
title = {Ligand-Based Models for the Isoform Specificity of Cytochrome {P450}
3A4, 2D6, and 2C9 Substrates},
journal = {J. Chem. Inf. Model.},
volume = {47},
number = {4},
pages = {1688--1701},
year = {2007},
url = {https://doi.org/10.1021/ci700010t},
doi = {10.1021/CI700010T},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TerflothBG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HristozovOG07,
author = {Dimitar Hristozov and
Tudor I. Oprea and
Johann Gasteiger},
title = {Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing
Maps},
journal = {J. Chem. Inf. Model.},
volume = {47},
number = {6},
pages = {2044--2062},
year = {2007},
url = {https://doi.org/10.1021/ci700040r},
doi = {10.1021/CI700040R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HristozovOG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BrownMG06,
author = {Nathan Brown and
Ben McKay and
Johann Gasteiger},
title = {A novel workflow for the inverse {QSPR} problem using multiobjective
optimization},
journal = {J. Comput. Aided Mol. Des.},
volume = {20},
number = {5},
pages = {333--341},
year = {2006},
url = {https://doi.org/10.1007/s10822-006-9063-1},
doi = {10.1007/S10822-006-9063-1},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BrownMG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangKG06,
author = {Jinhua Zhang and
Thomas Klein{\"{o}}der and
Johann Gasteiger},
title = {Prediction of p\emph{K}\({}_{\mbox{a}}\) Values for Aliphatic Carboxylic
Acids and Alcohols with Empirical Atomic Charge Descriptors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2256--2266},
year = {2006},
url = {https://doi.org/10.1021/ci060129d},
doi = {10.1021/CI060129D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangKG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RennerSGS06,
author = {Steffen Renner and
Christof H. Schwab and
Johann Gasteiger and
Gisbert Schneider},
title = {Impact of Conformational Flexibility on Three-Dimensional Similarity
Searching Using Correlation Vectors},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2324--2332},
year = {2006},
url = {https://doi.org/10.1021/ci050075s},
doi = {10.1021/CI050075S},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RennerSGS06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ReitzHG06,
author = {Martin Reitz and
Alexander von Homeyer and
Johann Gasteiger},
title = {Query Generation to Search for Inhibitors of Enzymatic Reactions},
journal = {J. Chem. Inf. Model.},
volume = {46},
number = {6},
pages = {2333--2341},
year = {2006},
url = {https://doi.org/10.1021/ci050503u},
doi = {10.1021/CI050503U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ReitzHG06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/TetkoGTMLEPRZMTP05,
author = {Igor V. Tetko and
Johann Gasteiger and
Roberto Todeschini and
Andrea Mauri and
David J. Livingstone and
Peter Ertl and
Vladimir A. Palyulin and
Eugene V. Radchenko and
Nikolai S. Zefirov and
Alexander S. Makarenko and
Vsevolod Yu. Tanchuk and
Volodymyr V. Prokopenko},
title = {Virtual Computational Chemistry Laboratory - Design and Description},
journal = {J. Comput. Aided Mol. Des.},
volume = {19},
number = {6},
pages = {453--463},
year = {2005},
url = {https://doi.org/10.1007/s10822-005-8694-y},
doi = {10.1007/S10822-005-8694-Y},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/TetkoGTMLEPRZMTP05.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpycherPG05,
author = {Simon Spycher and
Eric Pellegrini and
Johann Gasteiger},
title = {Use of Structure Descriptors To Discriminate between Modes of Toxic
Action of Phenols},
journal = {J. Chem. Inf. Model.},
volume = {45},
number = {1},
pages = {200--208},
year = {2005},
url = {https://doi.org/10.1021/ci0497915},
doi = {10.1021/CI0497915},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SpycherPG05.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OellienIG05,
author = {Frank Oellien and
Wolf{-}Dietrich Ihlenfeldt and
Johann Gasteiger},
title = {\emph{InfVis} - Platform-Independent Visual Data Mining of Multidimensional
Chemical Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {45},
number = {5},
pages = {1456--1467},
year = {2005},
url = {https://doi.org/10.1021/ci050202k},
doi = {10.1021/CI050202K},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OellienIG05.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/YanGKA04,
author = {Aixia Yan and
Johann Gasteiger and
Michael Krug and
Soheila Anzali},
title = {Linear and nonlinear functions on modeling of aqueous solubility of
organic compounds by two structure representation methods},
journal = {J. Comput. Aided Mol. Des.},
volume = {18},
number = {2},
pages = {75--87},
year = {2004},
url = {https://doi.org/10.1023/B:jcam.0000030031.81235.05},
doi = {10.1023/B:JCAM.0000030031.81235.05},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/YanGKA04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/BrownMG04,
author = {Nathan Brown and
Ben McKay and
Johann Gasteiger},
title = {The de novo design of median molecules within a property range of
interest},
journal = {J. Comput. Aided Mol. Des.},
volume = {18},
number = {12},
pages = {761--771},
year = {2004},
url = {https://doi.org/10.1007/s10822-004-6986-2},
doi = {10.1007/S10822-004-6986-2},
timestamp = {Thu, 16 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/BrownMG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TeckentrupBG04,
author = {Andreas Teckentrup and
Hans Briem and
Johann Gasteiger},
title = {Mining High-Throughput Screening Data of Combinatorial Libraries:
Development of a Filter to Distinguish Hits from Nonhits},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {2},
pages = {626--634},
year = {2004},
url = {https://doi.org/10.1021/ci034223v},
doi = {10.1021/CI034223V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TeckentrupBG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Aires-de-SousaGGV04,
author = {Jo{\~{a}}o Aires{-}de{-}Sousa and
Johann Gasteiger and
Ivan Gutman and
Dusica Vidovic},
title = {Chirality Codes and Molecular Structure},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {831--836},
year = {2004},
url = {https://doi.org/10.1021/ci030410h},
doi = {10.1021/CI030410H},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Aires-de-SousaGGV04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrownMGG04,
author = {Nathan Brown and
Ben McKay and
Fran{\c{c}}ois Gilardoni and
Johann Gasteiger},
title = {A Graph-Based Genetic Algorithm and Its Application to the Multiobjective
Evolution of Median Molecules},
journal = {J. Chem. Inf. Model.},
volume = {44},
number = {3},
pages = {1079--1087},
year = {2004},
url = {https://doi.org/10.1021/ci034290p},
doi = {10.1021/CI034290P},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrownMGG04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PascualMGBT03,
author = {Rosalia Pascual and
Marta Mateu and
Johann Gasteiger and
Jos{\'{e}} I. Borrell and
Jordi Teixid{\'{o}}},
title = {Design and Analysis of a Combinatorial Library of {HEPT} Analogues:
Comparison of Selection Methodologies and Inspection of the Actually
Covered Chemical Space},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {43},
number = {1},
pages = {199--207},
year = {2003},
url = {https://doi.org/10.1021/ci0255681},
doi = {10.1021/CI0255681},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PascualMGBT03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanG03,
author = {Aixia Yan and
Johann Gasteiger},
title = {Prediction of Aqueous Solubility of Organic Compounds Based on a 3D
Structure Representation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {43},
number = {2},
pages = {429--434},
year = {2003},
url = {https://doi.org/10.1021/ci025590u},
doi = {10.1021/CI025590U},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanG03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/oir/EngelG02,
author = {Thomas Engel and
Johann Gasteiger},
title = {Chemical structure representation for information exchange},
journal = {Online Inf. Rev.},
volume = {26},
number = {3},
pages = {139--145},
year = {2002},
url = {https://doi.org/10.1108/14684520210432431},
doi = {10.1108/14684520210432431},
timestamp = {Mon, 25 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/oir/EngelG02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Aires-de-SousaG01,
author = {Jo{\~{a}}o Aires{-}de{-}Sousa and
Johann Gasteiger},
title = {New Description of Molecular Chirality and Its Application to the
Prediction of the Preferred Enantiomer in Stereoselective Reactions},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {41},
number = {2},
pages = {369--375},
year = {2001},
url = {https://doi.org/10.1021/ci000125n},
doi = {10.1021/CI000125N},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Aires-de-SousaG01.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/HandschuhGCGH00,
author = {Sandra Handschuh and
Bernd Goldfuss and
Jiangang Chen and
Johann Gasteiger and
Kendall N. Houk},
title = {Steroid binding by antibodies and artificial receptors: Exploration
of theoretical methods to determine the origins of binding affinities
and specificities},
journal = {J. Comput. Aided Mol. Des.},
volume = {14},
number = {7},
pages = {611--629},
year = {2000},
url = {https://doi.org/10.1023/A:1008188322239},
doi = {10.1023/A:1008188322239},
timestamp = {Sun, 01 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/HandschuhGCGH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VoigtGB00,
author = {Kristina Voigt and
Johann Gasteiger and
Rainer Br{\"{u}}ggemann},
title = {Comparative Evaluation of Chemical and Environmental Online and {CD-ROM}
Databases},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {40},
number = {1},
pages = {44--49},
year = {2000},
url = {https://doi.org/10.1021/ci9900837},
doi = {10.1021/CI9900837},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VoigtGB00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HolleringGSSH00,
author = {Robert H{\"{o}}llering and
Johann Gasteiger and
Larissa Steinhauer and
Klaus{-}Peter Schulz and
Achim Herwig},
title = {Simulation of Organic Reactions: From the Degradation of Chemicals
to Combinatorial Synthesis},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {40},
number = {2},
pages = {482--494},
year = {2000},
url = {https://doi.org/10.1021/ci990433p},
doi = {10.1021/CI990433P},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HolleringGSSH00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/gcb/GasteigerT00,
author = {Johann Gasteiger and
Dietrich Tr{\"{u}}mbach},
editor = {Erich Bornberg{-}Bauer and
Ursula Rost and
Jens Stoye},
title = {Biochemical Pathways As a Reaction Database},
booktitle = {Proceedings of the German Conference on Bioinformatics {(GCB} 2000),
Heidelberg, October 5-7, 2000},
pages = {121--122},
publisher = {Logos Verlag},
year = {2000},
timestamp = {Fri, 22 Aug 2003 07:29:51 +0200},
biburl = {https://dblp.org/rec/conf/gcb/GasteigerT00.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SatohSNCGF98,
author = {Hiroko Satoh and
Oliver Sacher and
Tadashi Nakata and
Lingran Chen and
Johann Gasteiger and
Kimito Funatsu},
title = {Classification of Organic Reactions: Similarity of Reactions Based
on Changes in the Electronic Features of Oxygen Atoms at the Reaction
Sites1},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {38},
number = {2},
pages = {210--219},
year = {1998},
url = {https://doi.org/10.1021/ci9701190},
doi = {10.1021/CI9701190},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SatohSNCGF98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HandschuhWG98,
author = {Sandra Handschuh and
Markus Wagener and
Johann Gasteiger},
title = {Superposition of Three-Dimensional Chemical Structures Allowing for
Conformational Flexibility by a Hybrid Method},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {38},
number = {2},
pages = {220--232},
year = {1998},
url = {https://doi.org/10.1021/ci970438r},
doi = {10.1021/CI970438R},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HandschuhWG98.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BauerschmidtG97,
author = {Susanne Bauerschmidt and
Johann Gasteiger},
title = {Overcoming the Limitations of a Connection Table Description: {A}
Universal Representation of Chemical Species},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {37},
number = {4},
pages = {705--714},
year = {1997},
url = {https://doi.org/10.1021/ci9704423},
doi = {10.1021/CI9704423},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BauerschmidtG97.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcamd/AnzaliBKSWGP96,
author = {Soheila Anzali and
Gerhard Barnickel and
Michael Krug and
Jens Sadowski and
Markus Wagener and
Johann Gasteiger and
Jaroslaw Polanski},
title = {The comparison of geometric and electronic properties of molecular
surfaces by neural networks: Application to the analysis of corticosteroid-binding
globulin activity of steroids},
journal = {J. Comput. Aided Mol. Des.},
volume = {10},
number = {6},
pages = {521--534},
year = {1996},
url = {https://doi.org/10.1007/BF00134176},
doi = {10.1007/BF00134176},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcamd/AnzaliBKSWGP96.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchuurSG96,
author = {Jan H. Schuur and
Paul Selzer and
Johann Gasteiger},
title = {The Coding of the Three-Dimensional Structure of Molecules by Molecular
Transforms and Its Application to Structure-Spectra Correlations and
Studies of Biological Activity},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {36},
number = {2},
pages = {334--344},
year = {1996},
url = {https://doi.org/10.1021/ci950164c},
doi = {10.1021/CI950164C},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchuurSG96.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasteigerSSSSS96,
author = {Johann Gasteiger and
Jens Sadowski and
Jan H. Schuur and
Paul Selzer and
Larissa Steinhauer and
Valentin Steinhauer},
title = {Chemical Information in 3D Space},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {36},
number = {5},
pages = {1030--1037},
year = {1996},
url = {https://doi.org/10.1021/ci960343\%2B},
doi = {10.1021/CI960343\%2B},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GasteigerSSSSS96.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BauknechtZBLWSG96,
author = {Henri Bauknecht and
Andreas Zell and
Harald Bayer and
Paul Levi and
Markus Wagener and
Jens Sadowski and
Johann Gasteiger},
title = {Locating Biologically Active Compounds in Medium-Sized Heterogeneous
Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine
Agonists},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {36},
number = {6},
pages = {1205--1213},
year = {1996},
url = {https://doi.org/10.1021/ci960346m},
doi = {10.1021/CI960346M},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BauknechtZBLWSG96.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/gcb/SchwabHTWSGLWZSKMWBAK96,
author = {Christof H. Schwab and
Sandra Handschuh and
Andreas Teckentrup and
Markus Wagener and
Jens Sadowski and
Johann Gasteiger and
Paul Levi and
T. Will and
Andreas Zell and
H. Siemens and
Gerhard Klebe and
Thomas Mietzner and
Frank Weber and
Gerhard Barnickel and
Soheila Anzali and
Michael Krug},
editor = {Ralf Hofest{\"{a}}dt and
Thomas Lengauer and
Markus L{\"{o}}ffler and
Dietmar Schomburg},
title = {A Systemsatic Approach to Finding New Lead Structures Having Biological
Activity},
booktitle = {Bioinformatics, German Conference on Bioinformatics, Leipzig, Germany,
September 30 - October 2, 1996, Selected Papers},
series = {Lecture Notes in Computer Science},
volume = {1278},
pages = {166--177},
publisher = {Springer},
year = {1996},
url = {https://doi.org/10.1007/BFb0033215},
doi = {10.1007/BFB0033215},
timestamp = {Tue, 14 May 2019 10:00:42 +0200},
biburl = {https://dblp.org/rec/conf/gcb/SchwabHTWSGLWZSKMWBAK96.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IhlenfeldtG95,
author = {Wolf{-}Dietrich Ihlenfeldt and
Johann Gasteiger},
title = {Augmenting Connectivity Information by Compound Name Parsing: Automatic
Assignment of Stereochemistry and Isotope Labeling},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {35},
number = {4},
pages = {663--674},
year = {1995},
url = {https://doi.org/10.1021/ci00026a002},
doi = {10.1021/CI00026A002},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IhlenfeldtG95.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/IhlenfeldtG94,
author = {Wolf{-}Dietrich Ihlenfeldt and
Johann Gasteiger},
title = {Hash Codes for the Indentification and Classification of Molecular
Structure Elements},
journal = {J. Comput. Chem.},
volume = {15},
number = {8},
pages = {793--813},
year = {1994},
url = {https://doi.org/10.1002/jcc.540150802},
doi = {10.1002/JCC.540150802},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/IhlenfeldtG94.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoseG94,
author = {J. Royce Rose and
Johann Gasteiger},
title = {{HORACE:} An automatic system for the hierarchical classification
of chemical reactions},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {34},
number = {1},
pages = {74--90},
year = {1994},
url = {https://doi.org/10.1021/ci00017a010},
doi = {10.1021/CI00017A010},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RoseG94.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SadowskiGK94,
author = {Jens Sadowski and
Johann Gasteiger and
Gerhard Klebe},
title = {Comparison of Automatic Three-Dimensional Model Builders Using 639
X-ray Structures},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {34},
number = {4},
pages = {1000--1008},
year = {1994},
url = {https://doi.org/10.1021/ci00020a039},
doi = {10.1021/CI00020A039},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SadowskiGK94.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/cikm/RoseG94,
author = {J. Royce Rose and
Johann Gasteiger},
title = {Hierarchical Classification as an Aid to Database and Hit-List Browsing},
booktitle = {Proceedings of the Third International Conference on Information and
Knowledge Management (CIKM'94), Gaithersburg, Maryland, USA, November
29 - December 2, 1994},
pages = {408--414},
publisher = {{ACM}},
year = {1994},
url = {https://doi.org/10.1145/191246.191315},
doi = {10.1145/191246.191315},
timestamp = {Tue, 06 Nov 2018 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/cikm/RoseG94.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/HanebeckG93,
author = {Wolfgang Hanebeck and
Johann Gasteiger},
title = {Rapid empirical calculation of the first (\emph{n} or {\(\pi\)}) ionization
potential of organic molecules},
journal = {J. Comput. Chem.},
volume = {14},
number = {2},
pages = {138--154},
year = {1993},
url = {https://doi.org/10.1002/jcc.540140203},
doi = {10.1002/JCC.540140203},
timestamp = {Wed, 01 Apr 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcc/HanebeckG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasteigerSK93,
author = {Johann Gasteiger and
Klaus{-}Peter Schulz and
C. Kredler},
title = {Analysis of the reactivity of single bonds in aliphatic molecules
by statistical and pattern recognition methods},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {33},
number = {3},
pages = {385--394},
year = {1993},
url = {https://doi.org/10.1021/ci00013a015},
doi = {10.1021/CI00013A015},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GasteigerSK93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchulzG93,
author = {Klaus{-}Peter Schulz and
Johann Gasteiger},
title = {Elucidation of chemical reactivity using an associative memory system},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {33},
number = {3},
pages = {395--406},
year = {1993},
url = {https://doi.org/10.1021/ci00013a016},
doi = {10.1021/CI00013A016},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchulzG93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasteigerHS92,
author = {Johann Gasteiger and
Wolfgang Hanebeck and
Klaus{-}Peter Schulz},
title = {Prediction of mass spectra from structural information},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {32},
number = {4},
pages = {264--271},
year = {1992},
url = {https://doi.org/10.1021/ci00008a001},
doi = {10.1021/CI00008A001},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GasteigerHS92.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasteigerIFR92,
author = {Johann Gasteiger and
Wolf{-}Dietrich Ihlenfeldt and
Ralf Fick and
J. Royce Rose},
title = {Similarity concepts for the planning of organic reactions and syntheses},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {32},
number = {6},
pages = {700--712},
year = {1992},
url = {https://doi.org/10.1021/ci00010a018},
doi = {10.1021/CI00010A018},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GasteigerIFR92.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParlowWG90,
author = {Axel Parlow and
Christian Weiske and
Johann Gasteiger},
title = {ChemInform - an integrated information system on chemical reactions},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {30},
number = {4},
pages = {400--402},
year = {1990},
url = {https://doi.org/10.1021/ci00068a009},
doi = {10.1021/CI00068A009},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ParlowWG90.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasteigerMHSLRR90,
author = {Johann Gasteiger and
Mario Marsili and
M. G. Hutchings and
Heinz Saller and
Peter Loew and
P. Roese and
K. Rafeiner},
title = {Models for the representation of knowledge about chemical reactions},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {30},
number = {4},
pages = {467--476},
year = {1990},
url = {https://doi.org/10.1021/ci00068a019},
doi = {10.1021/CI00068A019},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GasteigerMHSLRR90.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasteigerJ79,
author = {Johann Gasteiger and
Clemens Jochum},
title = {An Algorithm for the Perception of Synthetically Important Rings},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {19},
number = {1},
pages = {43--48},
year = {1979},
url = {https://doi.org/10.1021/ci60017a011},
doi = {10.1021/CI60017A011},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GasteigerJ79.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JochumG79,
author = {Clemens Jochum and
Johann Gasteiger},
title = {On the Misinterpretation of Our Algorithm for the Perception of Constitutional
Symmetry},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {19},
number = {1},
pages = {49--50},
year = {1979},
url = {https://doi.org/10.1021/ci60017a012},
doi = {10.1021/CI60017A012},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JochumG79.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gasteiger79,
author = {Johann Gasteiger},
title = {A Representation of p Systems for Efficient Computer Manipulation},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {19},
number = {2},
pages = {111--115},
year = {1979},
url = {https://doi.org/10.1021/ci60018a015},
doi = {10.1021/CI60018A015},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Gasteiger79.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/candc/Gasteiger78,
author = {Johann Gasteiger},
title = {An algorithm for estimating heats of reaction},
journal = {Comput. Chem.},
volume = {2},
number = {2},
pages = {85--88},
year = {1978},
url = {https://doi.org/10.1016/0097-8485(78)87006-5},
doi = {10.1016/0097-8485(78)87006-5},
timestamp = {Mon, 18 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/candc/Gasteiger78.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JochumG77,
author = {Clemens Jochum and
Johann Gasteiger},
title = {Canonical Numbering and Constitutional Symmetry},
journal = {J. Chem. Inf. Comput. Sci.},
volume = {17},
number = {2},
pages = {113--117},
year = {1977},
url = {https://doi.org/10.1021/ci60010a014},
doi = {10.1021/CI60010A014},
timestamp = {Thu, 14 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JochumG77.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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