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@article{DBLP:journals/jcheminf/0001BC11,
author = {Alberto Del Rio and
Arm{\'{e}}nio Jorge Moura Barbosa and
Fabiana Caporuscio},
title = {Use of large multiconformational databases with structure-based pharmacophore
models for fast screening of commercial compound collections},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {27},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P27},
doi = {10.1186/1758-2946-3-S1-P27},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/0001BC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/0002BBBBFGGKKLPMHSSSWW11,
author = {Jens Kr{\"{u}}ger and
Georg Birkenheuer and
Dirk Blunk and
Sebastian Breuers and
Andr{\'{e}} Brinkmann and
Gregor Fels and
Sandra Gesing and
Richard Grunzke and
Oliver Kohlbacher and
Nico Kruber and
Ulrich Lang and
Lars Packschies and
Ralph M{\"{u}}ller{-}Pfefferkorn and
Sonja Herres{-}Pawlis and
Patrick Sch{\"{a}}fer and
Hans{-}G{\"{u}}nther Schmalz and
Thomas Steinke and
Klaus{-}Dieter Warzecha and
Martin Wewior},
title = {Molecular simulation grid},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {17},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O17},
doi = {10.1186/1758-2946-3-S1-O17},
timestamp = {Tue, 04 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/0002BBBBFGGKKLPMHSSSWW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/AchenbachP11,
author = {Janosch Achenbach and
Ewgenij Proschak},
title = {Rational, computer-aided design of multi-target ligands},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {10},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P10},
doi = {10.1186/1758-2946-3-S1-P10},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/AchenbachP11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BietzUR11,
author = {Stefan Bietz and
Sascha Urbaczek and
Matthias Rarey},
title = {Hydrogen placement in protein-ligand complexes under consideration
of tautomerism},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {13},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P13},
doi = {10.1186/1758-2946-3-S1-P13},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BietzUR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BirkenheuerBBBVFGGHKK0LPMSSSWW11,
author = {Georg Birkenheuer and
Dirk Blunk and
Sebastian Breuers and
Andr{\'{e}} Brinkmann and
Ines dos Santos Vieira and
Gregor Fels and
Sandra Gesing and
Richard Grunzke and
Sonja Herres{-}Pawlis and
Oliver Kohlbacher and
Nico Kruber and
Jens Kr{\"{u}}ger and
Ulrich Lang and
Lars Packschies and
Ralph M{\"{u}}ller{-}Pfefferkorn and
Patrick Sch{\"{a}}fer and
Hans{-}G{\"{u}}nther Schmalz and
Thomas Steinke and
Klaus{-}Dieter Warzecha and
Martin Wewior},
title = {MoSGrid - a molecular simulation grid as a new tool in computational
chemistry, biology and material science},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {14},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P14},
doi = {10.1186/1758-2946-3-S1-P14},
timestamp = {Tue, 04 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BirkenheuerBBBVFGGHKK0LPMSSSWW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/BosUMD11,
author = {Fabian B{\"{o}}s and
Ulrike Uhrig and
Brian B. Masek and
James R. Damewood},
title = {Muse+TriposScore: a ligand-based de novo design approach},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {26},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P26},
doi = {10.1186/1758-2946-3-S1-P26},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/BosUMD11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CavalcantiHAS11,
author = {Welchy Cavalcanti and
Michael Hoffmann and
Marc Amkreutz and
Peter Schiffels},
title = {Computational nanotechnology for functional coatings},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {24},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O24},
doi = {10.1186/1758-2946-3-S1-O24},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/CavalcantiHAS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CsepregiMWCDBDBC11,
author = {Szabolcs Csepregi and
N{\'{o}}ra M{\'{a}}t{\'{e}} and
R{\'{o}}bert W{\'{a}}gner and
Tam{\'{a}}s Csizmazia and
Szil{\'{a}}rd D{\'{o}}r{\'{a}}nt and
Erika B{\'{\i}}r{\'{o}} and
Tim Dudgeon and
Ali Baharev and
Ferenc Csizmadia},
title = {Representation of Markush structures: from molecules toward patents},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {7},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O7},
doi = {10.1186/1758-2946-3-S1-O7},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/CsepregiMWCDBDBC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/CzodrowskiSDKN11,
author = {Paul Czodrowski and
Chresten R. S{\o}ndergaard and
Sebastian Dohm and
Gerhard Klebe and
Jens Erik Nielsen},
title = {LigpKa - a database of pKa values for small molecule ligands designed
for the use in structure-based pKa calculations},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {21},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P21},
doi = {10.1186/1758-2946-3-S1-P21},
timestamp = {Thu, 19 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/CzodrowskiSDKN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Dalke11,
author = {Andrew Dalke},
title = {chemfp - fast and portable fingerprint formats and tools},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {12},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P12},
doi = {10.1186/1758-2946-3-S1-P12},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Dalke11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DreherB11,
author = {Jan Dreher and
Knut Baumann},
title = {Comparison of {ATP} binding sites using structure-based similarity
methods and molecular interaction fields},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {34},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P34},
doi = {10.1186/1758-2946-3-S1-P34},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/DreherB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/DuanSDLS11,
author = {Jianxin Duan and
G. Madhavi Sastry and
Steven L. Dixon and
Jeffrey F. Lowrie and
Woody Sherman},
title = {Analysis and comparison of 2D fingerprints: insights into database
screening performance using eight fingerprint methods},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {1},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P1},
doi = {10.1186/1758-2946-3-S1-P1},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/DuanSDLS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/EhrlichR11,
author = {Hans{-}Christian Ehrlich and
Matthias Rarey},
title = {Searching substructures in fragment spaces},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {11},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P11},
doi = {10.1186/1758-2946-3-S1-P11},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/EhrlichR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ElsasserF11,
author = {Brigitta Els{\"{a}}sser and
Gregor Fels},
title = {Atomistic details of the phosphodiester cleavage of ribonuclease {H}},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {25},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P25},
doi = {10.1186/1758-2946-3-S1-P25},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ElsasserF11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Fitzpatrick11,
author = {Colleen Fitzpatrick},
title = {Hand in the snow},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {1},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O1},
doi = {10.1186/1758-2946-3-S1-O1},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Fitzpatrick11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FraaijeG11,
author = {Johannes G. E. M. Fraaije and
Rub{\`{e}}n Serral Graci{\`{a}}},
title = {Composite multiscale chemical informatics for formulations: challenges
and solutions},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {13},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O13},
doi = {10.1186/1758-2946-3-S1-O13},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/FraaijeG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/FulleG11,
author = {Simone Fulle and
Holger Gohlke},
title = {Constraint counting on {RNA} and ribosomal structures: linking flexibility
and function},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {11},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O11},
doi = {10.1186/1758-2946-3-S1-O11},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/FulleG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Gmehling11,
author = {J{\"{u}}rgen Gmehling},
title = {Thermodynamic models and factual data banks - ideal tools for the
development of chemical processes},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {15},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O15},
doi = {10.1186/1758-2946-3-S1-O15},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Gmehling11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GohlkeMPKK11,
author = {Holger Gohlke and
Alexander Metz and
Christopher Pfleger and
Dennis M. Kr{\"{u}}ger and
Sina Kazemi},
title = {Towards targeting protein-protein interfaces with small molecules},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {21},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O21},
doi = {10.1186/1758-2946-3-S1-O21},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GohlkeMPKK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GollHLK11,
author = {Sascha K. Goll and
Daniel Himmel and
Ivo Leito and
Ingo Krossing},
title = {Quantum chemical calculations on a unified pH scale for all phases},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {23},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P23},
doi = {10.1186/1758-2946-3-S1-P23},
timestamp = {Mon, 15 Jun 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/GollHLK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/GubaS11,
author = {Wolfgang Guba and
Daniel Stoffler},
title = {Cross-project HTS-datamining},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {2},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O2},
doi = {10.1186/1758-2946-3-S1-O2},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/GubaS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/HastingsAEHS11,
author = {Janna Hastings and
Nico Adams and
Marcus Ennis and
Duncan Hull and
Christoph Steinbeck},
title = {Chemical ontologies: what are they, what are they for and what are
the challenges},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {4},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O4},
doi = {10.1186/1758-2946-3-S1-O4},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/HastingsAEHS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Herres-PawlisHB11,
author = {Sonja Herres{-}Pawlis and
Roxana Haase and
Olga Bienemann},
title = {Dissecting the role of guanidine copper complexes in atom transfer
radical polymerization by density functional theory},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {28},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P28},
doi = {10.1186/1758-2946-3-S1-P28},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Herres-PawlisHB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KalasziIV11,
author = {Adri{\'{a}}n Kal{\'{a}}szi and
G{\'{a}}bor Imre and
Mikl{\'{o}}s Vargyas},
title = {Flexible alignment in 3D and its applications},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {30},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P30},
doi = {10.1186/1758-2946-3-S1-P30},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KalasziIV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KannanSZ11,
author = {Srinivasaraghavan Kannan and
Wolfgang Sippl and
Martin Zacharias},
title = {Application of biasing-potential replica exchange simulations for
loop modeling and refinement of proteins in explicit solvent},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {33},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P33},
doi = {10.1186/1758-2946-3-S1-P33},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KannanSZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KarulinK11,
author = {Boris Karulin and
Mikhail Kozhevnikov},
title = {Ketcher: web-based chemical structure editor},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {3},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P3},
doi = {10.1186/1758-2946-3-S1-P3},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KarulinK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Klebe11,
author = {Gerhard Klebe},
title = {On the validity of popular assumptions in computational drug design},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {18},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O18},
doi = {10.1186/1758-2946-3-S1-O18},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Klebe11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KlennerRS11,
author = {Alexander Klenner and
Michael Reutlinger and
Gisbert Schneider},
title = {Visualization and virtual screening in molecular property spaces},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {8},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P8},
doi = {10.1186/1758-2946-3-S1-P8},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KlennerRS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KochCNJFSS11,
author = {Oliver Koch and
Daniel Cappel and
Monika Nocker and
Timo J{\"{a}}ger and
Leopold Floh{\'{e}} and
Christoph A. Sotriffer and
Paul M. Selzer},
title = {Virtual screening using structure-based consensus pharmacophore models
and ensemble docking based on MD-generated conformations},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {23},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O23},
doi = {10.1186/1758-2946-3-S1-O23},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KochCNJFSS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KoellingB11,
author = {Florian Koelling and
Knut Baumann},
title = {Cavka - a new automatic pharmacophore elucidation method in progress},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {31},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P31},
doi = {10.1186/1758-2946-3-S1-P31},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KoellingB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KosciolekMB11,
author = {Tomasz Kosci{\'{o}}lek and
Stefan Mordalski and
Andrzej J. Bojarski},
title = {Rapid binding site analysis by means of structural interaction fingerprint
patterns - an implication to GPCR-targeted {CADD}},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {42},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P42},
doi = {10.1186/1758-2946-3-S1-P42},
timestamp = {Mon, 16 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KosciolekMB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KrugerGMG11,
author = {Dennis M. Kr{\"{u}}ger and
Jos{\'{e}} Ignacio Garz{\'{o}}n and
P. C. Montes and
Holger Gohlke},
title = {Predicting protein-protein interactions with DrugScore\({}^{\mbox{PPI}}\):
fully-flexible docking, scoring, and in silico alanine-scanning},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {36},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P36},
doi = {10.1186/1758-2946-3-S1-P36},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/KrugerGMG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/KurczabSB11,
author = {Rafal Kurczab and
Sabina Smusz and
Andrzej J. Bojarski},
title = {Evaluation of different machine learning methods for ligand-based
virtual screening},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {41},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P41},
doi = {10.1186/1758-2946-3-S1-P41},
timestamp = {Mon, 16 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/KurczabSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LandrumLPSV11,
author = {Gregory A. Landrum and
Richard A. Lewis and
Andrew Palmer and
Nikolaus Stiefl and
Anna Vulpetti},
title = {Making sure there's a "give" associated with the "take": producing
and using open-source software in big pharma},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {3},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O3},
doi = {10.1186/1758-2946-3-S1-O3},
timestamp = {Tue, 05 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LandrumLPSV11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Leach11,
author = {Andrew R. Leach},
title = {Cheminformatics and computational chemistry in lead optimisation},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {5},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O5},
doi = {10.1186/1758-2946-3-S1-O5},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Leach11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LorenziBCRN11,
author = {Simone Lorenzi and
Andrea Beccari and
D. Carettoni and
M. Rubino and
Vanessa Nardese},
title = {Discovering {HDAC} class {II} selective inhibitors by multidisciplinary
approach},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {2},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P2},
doi = {10.1186/1758-2946-3-S1-P2},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/LorenziBCRN11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/LovingSCS11,
author = {Kathryn Loving and
Noeris K. Salam and
Daniel Cappel and
Woody Sherman},
title = {Generation of structure-based pharmacophores using energetic analysis
- application on fragment docking},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {20},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O20},
doi = {10.1186/1758-2946-3-S1-O20},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/LovingSCS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MillerFW11,
author = {David W. Miller and
Robert Fraczkiewicz and
Walter S. Woltosz},
title = {Novel {ADMET} design tool for chemists},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {9},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P9},
doi = {10.1186/1758-2946-3-S1-P9},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/MillerFW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MordalskiKRSB11,
author = {Stefan Mordalski and
Tomasz Kosci{\'{o}}lek and
Aina Westrheim Ravna and
Ingebrigt Sylte and
Andrzej J. Bojarski},
title = {Homology modelling of metabotropic glutamate receptor 2},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {40},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P40},
doi = {10.1186/1758-2946-3-S1-P40},
timestamp = {Mon, 16 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MordalskiKRSB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/MorenoJS11,
author = {Pablo A. Moreno and
Kalai Vanii Jayaseelan and
Christoph Steinbeck},
title = {Towards automated metabolome assembly: application of text mining
to correlate small molecules, targets and tissues},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {19},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P19},
doi = {10.1186/1758-2946-3-S1-P19},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/MorenoJS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/OBoyleCH11,
author = {Noel M. O'Boyle and
Casey M. Campbell and
Geoffrey R. Hutchison},
title = {De novo design of molecular wires with optimal properties for solar
energy conversion},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {14},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O14},
doi = {10.1186/1758-2946-3-S1-O14},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/OBoyleCH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/OBoyleVH11,
author = {Noel M. O'Boyle and
Tim Vandermeersch and
Geoffrey R. Hutchison},
title = {Confab - generation of diverse low energy conformers},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {32},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P32},
doi = {10.1186/1758-2946-3-S1-P32},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/OBoyleVH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/OellienFE11,
author = {Frank Oellien and
Uli Fechner and
Thomas Engel},
title = {German Conference on Chemoinformatics 2010 - organizers' notes},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {1},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-I1},
doi = {10.1186/1758-2946-3-S1-I1},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/OellienFE11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PalyulinOZ11,
author = {Vladimir A. Palyulin and
Dmitry I. Osolodkin and
Nikolai S. Zefirov},
title = {Virtual screening workflow for glycogen synthase kinase 3{\(\beta\)}
inhibitors: convergence of ligand-based and structure-based approaches},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {17},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P17},
doi = {10.1186/1758-2946-3-S1-P17},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/PalyulinOZ11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PavlovRKKSC11,
author = {Dmitry Pavlov and
Mikhail Rybalkin and
Boris Karulin and
Mikhail Kozhevnikov and
Alexey Savelyev and
A. Churinov},
title = {Indigo: universal cheminformatics {API}},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {4},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P4},
doi = {10.1186/1758-2946-3-S1-P4},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/PavlovRKKSC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Perez-NuenoVMR11,
author = {Violeta I. P{\'{e}}rez{-}Nueno and
Vishwesh Venkatraman and
Lazaros Mavridis and
David W. Ritchie},
title = {Predicting drug polypharmacology using a novel surface property similarity-based
approach},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {19},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O19},
doi = {10.1186/1758-2946-3-S1-O19},
timestamp = {Mon, 16 Sep 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/Perez-NuenoVMR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/PippelMS11,
author = {Martin Pippel and
Ren{\'{e}} Meier and
Wolfgang Sippl},
title = {{PARADOCKS} - a framework for molecular docking},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {35},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P35},
doi = {10.1186/1758-2946-3-S1-P35},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/PippelMS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/RitschelWVW11,
author = {Tina Ritschel and
David J. Wood and
Jacob de Vlieg and
Markus Wagener},
title = {Extraction of useful bioisostere replacments from the {PDB}},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {37},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P37},
doi = {10.1186/1758-2946-3-S1-P37},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/RitschelWVW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Rupp11,
author = {Matthias Rupp},
title = {Graph kernels for chemoinformatics - a critical discussion},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {8},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O8},
doi = {10.1186/1758-2946-3-S1-O8},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Rupp11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SaylePWM11,
author = {Roger A. Sayle and
Plamen Petrov and
Jon Winter and
Sorel Muresan},
title = {Improved chemical text mining of patents using infinite dictionaries,
translation and automatic spelling correction},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {16},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O16},
doi = {10.1186/1758-2946-3-S1-O16},
timestamp = {Thu, 13 Aug 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SaylePWM11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ScharfeMAJS11,
author = {Michael Scharfe and
Benjamin Maurer and
Klaus Aktories and
Manfred Jung and
Wolfgang Sippl},
title = {Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating
toxins},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {38},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P38},
doi = {10.1186/1758-2946-3-S1-P38},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ScharfeMAJS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchmidtEAHRB11,
author = {K. Friedemann Schmidt and
Andreas Evers and
Alexander Amberg and
Gerhard Hessler and
Catherine Robles and
Karl{-}Heinz Baringhaus},
title = {Phototoxicity - from molecular descriptors to classification models},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {10},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O10},
doi = {10.1186/1758-2946-3-S1-O10},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SchmidtEAHRB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchneiderLKLR11,
author = {Nadine Schneider and
Gudrun Lange and
Robert Klein and
Christian Lemmen and
Matthias Rarey},
title = {HYDEing the false positives - scoring for lead optimization},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {29},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P29},
doi = {10.1186/1758-2946-3-S1-P29},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SchneiderLKLR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchomburgESR11,
author = {Karen Schomburg and
Hans{-}Christian Ehrlich and
Katrin Stierand and
Matthias Rarey},
title = {Chemical pattern visualization in 2D - the SMARTSviewer},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {12},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O12},
doi = {10.1186/1758-2946-3-S1-O12},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SchomburgESR11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchumannRFK11,
author = {Marcel Schumann and
Marc R{\"{o}}ttig and
Nina M. Fischer and
Oliver Kohlbacher},
title = {A framework and workflow system for virtual screening and molecular
docking},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {15},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P15},
doi = {10.1186/1758-2946-3-S1-P15},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SchumannRFK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SchwobelMC11,
author = {Johannes Schw{\"{o}}bel and
Judith C. Madden and
Mark T. D. Cronin},
title = {Application of a chemical reactivity database to predict toxicity
for reactive mechanisms},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {18},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P18},
doi = {10.1186/1758-2946-3-S1-P18},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SchwobelMC11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/Sherborne11,
author = {Brad Sherborne},
title = {Free-Wilson in the 21st Century - evolution of a versatile toolkit
for {SAR} analysis},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {6},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P6},
doi = {10.1186/1758-2946-3-S1-P6},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/Sherborne11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SkrehotaVGKSIK11,
author = {Ondrej Skrehota and
Radka Svobodov{\'{a}} Varekov{\'{a}} and
Stanislav Geidl and
Michal Kudera and
David Sehnal and
Crina{-}Maria Ionescu and
Jaroslav Koca},
title = {{QSPR} designer - a program to design and evaluate {QSPR} models.
Case study on pK\({}_{\mbox{a}}\) prediction},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {16},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P16},
doi = {10.1186/1758-2946-3-S1-P16},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SkrehotaVGKSIK11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SommerDGHLRRS011,
author = {Bj{\"{o}}rn Sommer and
Tim Dingersen and
Christian Gamroth and
Andr{\'{e}} J. Heissmann and
Gunther Lukat and
Ralf Rotzoll and
Sebastian Rubert and
Alexander Sch{\"{a}}fer and
Jens Kr{\"{u}}ger},
title = {Coarse-grained and all-atom {MD} simulations with Gromacs based on
CELLmicrocosmos 2.2 model membranes},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {43},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P43},
doi = {10.1186/1758-2946-3-S1-P43},
timestamp = {Wed, 08 Dec 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/SommerDGHLRRS011.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/SteinbeckKJM11,
author = {Christoph Steinbeck and
Stefan Kuhn and
Kalai Vanii Jayaseelan and
Pablo A. Moreno},
title = {Computational metabolomics - a field at the boundaries of cheminformatics
and bioinformatics},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {6},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O6},
doi = {10.1186/1758-2946-3-S1-O6},
timestamp = {Wed, 24 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/SteinbeckKJM11.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/jcheminf/ThalheimWSMEKS11,
author = {Torsten Thalheim and
Dominik Wondrousch and
Stefanie St{\"{o}}ckl and
Denis Mulliner and
Ralf{-}Uwe Ebert and
Ralph K{\"{u}}hne and
Gerrit Sch{\"{u}}{\"{u}}rmann},
title = {Diagnostic of tautomer behaviour on {QSAR} models and {AM1} optimisation},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {24},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P24},
doi = {10.1186/1758-2946-3-S1-P24},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ThalheimWSMEKS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ThijsLW11,
author = {Gert Thijs and
Wilfried Langenaeker and
Hans De Winter},
title = {Application of spectrophores{\texttrademark} to map vendor chemical
space using self-organising maps},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {7},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P7},
doi = {10.1186/1758-2946-3-S1-P7},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ThijsLW11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/ToscoB11,
author = {Paolo Tosco and
Thomas Balle},
title = {Brute-force pharmacophore assessment and scoring with Open3DQSAR},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {39},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P39},
doi = {10.1186/1758-2946-3-S1-P39},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/ToscoB11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/TruszkowskiNZWS11,
author = {Andreas Truszkowski and
Stefan Neumann and
Achim Zielesny and
Egon L. Willighagen and
Christoph Steinbeck},
title = {CDK-Taverna 2.0: migration and enhancements of an open-source pipelining
solution},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {5},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P5},
doi = {10.1186/1758-2946-3-S1-P5},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/TruszkowskiNZWS11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/VieiraBFH11,
author = {Ines dos Santos Vieira and
Janna B{\"{o}}rner and
Ulrich Fl{\"{o}}rke and
Sonja Herres{-}Pawlis},
title = {Studies on the mechanism of the lactide polymerization with highly
active zinc guanidine catalysts},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {22},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-P22},
doi = {10.1186/1758-2946-3-S1-P22},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/VieiraBFH11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WallnoeferLGML11,
author = {Hannes G. Wallnoefer and
Torsten Lingott and
Jos{\'{e}} Guti{\'{e}}rrez and
Irmgard Merfort and
Klaus R. Liedl},
title = {Backbone flexibility controls the activity and specificity of a protein-protein
interface - specificity in snake venom metalloproteases (SVMPs)},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {22},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O22},
doi = {10.1186/1758-2946-3-S1-O22},
timestamp = {Thu, 14 Feb 2019 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcheminf/WallnoeferLGML11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcheminf/WarnerSG11,
author = {Daniel J. Warner and
Stephen A. St{-}Gallay and
Edward J. Griffen},
title = {WizePairZ: a novel algorithm to identify, encode, and exploit matched
molecular pairs with unspecified cores in medicinal chemistry},
journal = {J. Cheminformatics},
volume = {3},
number = {{S-1}},
pages = {9},
year = {2011},
url = {https://doi.org/10.1186/1758-2946-3-S1-O9},
doi = {10.1186/1758-2946-3-S1-O9},
timestamp = {Sun, 02 Jun 2019 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcheminf/WarnerSG11.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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